1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C33H36F2N6O3 — CID 165377641

IUPAC1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
InChIInChI=1S/C33H36F2N6O3/c1-5-29(42)41-13-12-40(17-24(41)16-36-3)31-26-19-43-28(25-11-7-10-22-9-6-8-21(2)30(22)25)14-27(26)37-32(38-31)44-18-23-15-33(34,35)20-39(23)4/h5-11,23-24,28H,1,12-20H2,2,4H3/t23-,24-,28?/m0/s1
InChIKeyDEMNRBSSDQZOOM-IYXIMRLASA-N
MW602.69 g/mol
LogP4.59
Rot. Bonds7

About 1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 165377641) has the molecular formula C33H36F2N6O3 and a molecular weight of 602.69 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID165377641
Molecular FormulaC33H36F2N6O3
Molecular Weight602.69 g/mol
Exact Mass602.28
IUPAC Name1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
SMILES[C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C
InChIInChI=1S/C33H36F2N6O3/c1-5-29(42)41-13-12-40(17-24(41)16-36-3)31-26-19-43-28(25-11-7-10-22-9-6-8-21(2)30(22)25)14-27(26)37-32(38-31)44-18-23-15-33(34,35)20-39(23)4/h5-11,23-24,28H,1,12-20H2,2,4H3/t23-,24-,28?/m0/s1
InChIKeyDEMNRBSSDQZOOM-IYXIMRLASA-N
XLogP4.59
TPSA75.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.69
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-((S)-1-Acryloyl-4-(7-(8-methylnaphthalen-1-yl)-2-(((S)-1-methylpyrrolidin-2-yl)methoxy)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)piperazin-2-yl)acetonitrile
CID 134326084
2-[(2S)-4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[8-(trifluoromethyl)naphthalen-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 134325818
2-[(2S)-4-[7-(8-ethylnaphthalen-1-yl)-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 134326572
Talorasib
CID 156461318
D3S-001
CID 167251905
US20240124478, Example 7a
CID 171904184
US20240124478, Example 7b
CID 171904185
US20240124478, Example 16a
CID 171904197
US20240124478, Example 16b
CID 171904198
US20240124478, Example 17a
CID 171904199
1-[4-[2,6-Dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 45958342
1-[4-[5-Benzyl-6-methyl-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 45959007

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 165377641) is 1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.
What is the InChIKey of 1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DEMNRBSSDQZOOM-IYXIMRLASA-N. The full InChI is InChI=1S/C33H36F2N6O3/c1-5-29(42)41-13-12-40(17-24(41)16-36-3)31-26-19-43-28(25-11-7-10-22-9-6-8-21(2)30(22)25)14-27(26)37-32(38-31)44-18-23-15-33(34,35)20-39(23)4/h5-11,23-24,28H,1,12-20H2,2,4H3/t23-,24-,28?/m0/s1.
What are the key properties of 1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 602.69 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165377641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).