1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride

C65H80ClN13O4 — CID 157365536

IUPAC1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride
SMILESC.C.C=CC(=O)Cl.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(c2cccc4ccccc24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(c2cccc4ccccc24)C3)CCN1C(=O)C=C
InChIInChI=1S/C31H35N7O2.C29H34N6O.C3H3ClO.2CH4/c1-4-29(39)38-16-15-36(18-24(38)17-32-2)30-26-19-37(28-13-7-10-22-9-5-6-12-25(22)28)20-27(26)33-31(34-30)40-21-23-11-8-14-35(23)3;1-30-16-21-8-6-15-34(17-21)28-25-18-35(27-13-5-10-22-9-3-4-12-24(22)27)19-26(25)31-29(32-28)36-20-23-11-7-14-33(23)2;1-2-3(4)5;;/h4-7,9-10,12-13,23-24H,1,8,11,14-21H2,3H3;3-5,9-10,12-13,21,23H,6-8,11,14-20H2,2H3;2H,1H2;2*1H4/t23-,24-;21-,23-;;;/m00.../s1
InChIKeyBJDBURPEMKQBEO-YJUUAEPISA-N
MW1142.89 g/mol
LogP10.71
Rot. Bonds14

About 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride

1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride (PubChem CID 157365536) has the molecular formula C65H80ClN13O4 and a molecular weight of 1142.89 g/mol. Its IUPAC name is 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride.

Molecular Properties

Compound Name1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride
PubChem CID157365536
Molecular FormulaC65H80ClN13O4
Molecular Weight1142.89 g/mol
Exact Mass1141.61
IUPAC Name1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride
SMILESC.C.C=CC(=O)Cl.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(c2cccc4ccccc24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(c2cccc4ccccc24)C3)CCN1C(=O)C=C
InChIInChI=1S/C31H35N7O2.C29H34N6O.C3H3ClO.2CH4/c1-4-29(39)38-16-15-36(18-24(38)17-32-2)30-26-19-37(28-13-7-10-22-9-5-6-12-25(22)28)20-27(26)33-31(34-30)40-21-23-11-8-14-35(23)3;1-30-16-21-8-6-15-34(17-21)28-25-18-35(27-13-5-10-22-9-3-4-12-24(22)27)19-26(25)31-29(32-28)36-20-23-11-7-14-33(23)2;1-2-3(4)5;;/h4-7,9-10,12-13,23-24H,1,8,11,14-21H2,3H3;3-5,9-10,12-13,21,23H,6-8,11,14-20H2,2H3;2H,1H2;2*1H4/t23-,24-;21-,23-;;;/m00.../s1
InChIKeyBJDBURPEMKQBEO-YJUUAEPISA-N
XLogP10.71
TPSA135.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001142.89
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

KRAS G12C inhibitor 5
CID 132145444
2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 132163159
1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 132163160
2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazin-2-yl]acetonitrile
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2-[(2R)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156022237
2-[(2S)-4-[7-[5-[(5S)-5-[[7-[3-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]naphthalen-1-yl]-4-[(3S)-3-(cyanomethyl)-4-[(E)-4-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 132163257
2-[(2S)-4-[7-[5-[(5S)-5-[[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-piperidin-1-ylbut-2-enoyl]piperazin-1-yl]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxymethyl]-1-methylpyrrolidin-3-yl]-2-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 132163886
1-[4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134340245
2-fluoro-1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 138637981
1-[4-[2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-7-(4-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 140851251
1-[(2R)-4-[7-(4-fluoronaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 140851295
1-[(2R)-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
CID 140851417

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride?
The IUPAC name of 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride (CID 157365536) is 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride.
What is the SMILES notation for 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride?
The canonical SMILES for 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride is C.C.C=CC(=O)Cl.[C-]#[N+]C[C@@H]1CCCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(c2cccc4ccccc24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(c2cccc4ccccc24)C3)CCN1C(=O)C=C.
What is the InChIKey of 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride?
The InChIKey is BJDBURPEMKQBEO-YJUUAEPISA-N. The full InChI is InChI=1S/C31H35N7O2.C29H34N6O.C3H3ClO.2CH4/c1-4-29(39)38-16-15-36(18-24(38)17-32-2)30-26-19-37(28-13-7-10-22-9-5-6-12-25(22)28)20-27(26)33-31(34-30)40-21-23-11-8-14-35(23)3;1-30-16-21-8-6-15-34(17-21)28-25-18-35(27-13-5-10-22-9-3-4-12-24(22)27)19-26(25)31-29(32-28)36-20-23-11-7-14-33(23)2;1-2-3(4)5;;/h4-7,9-10,12-13,23-24H,1,8,11,14-21H2,3H3;3-5,9-10,12-13,21,23H,6-8,11,14-20H2,2H3;2H,1H2;2*1H4/t23-,24-;21-,23-;;;/m00.../s1.
What are the key properties of 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride?
1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride has a molecular weight of 1142.89 g/mol, XLogP of 10.71, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(isocyanomethyl)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-naphthalen-1-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine;methane;prop-2-enoyl chloride is sourced from PubChem (CID 157365536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).