3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one

C32H36ClN7O3 — CID 167526348

IUPAC3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c(=O)n(-c4cccc5cccc(Cl)c45)c(C)nc23)C[C@@H]1C
InChIInChI=1S/C32H36ClN7O3/c1-6-26(41)38-16-20(3)39(17-19(38)2)30-28-29(35-32(36-30)43-18-23-12-9-15-37(23)5)31(42)40(21(4)34-28)25-14-8-11-22-10-7-13-24(33)27(22)25/h6-8,10-11,13-14,19-20,23H,1,9,12,15-18H2,2-5H3/t19-,20-,23-/m0/s1
InChIKeyIGCAPCIDHSPFHZ-JTAQYXEDSA-N
MW602.14 g/mol
LogP4.38
Rot. Bonds6

About 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one

3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 167526348) has the molecular formula C32H36ClN7O3 and a molecular weight of 602.14 g/mol. Its IUPAC name is 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one
PubChem CID167526348
Molecular FormulaC32H36ClN7O3
Molecular Weight602.14 g/mol
Exact Mass601.26
IUPAC Name3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c(=O)n(-c4cccc5cccc(Cl)c45)c(C)nc23)C[C@@H]1C
InChIInChI=1S/C32H36ClN7O3/c1-6-26(41)38-16-20(3)39(17-19(38)2)30-28-29(35-32(36-30)43-18-23-12-9-15-37(23)5)31(42)40(21(4)34-28)25-14-8-11-22-10-7-13-24(33)27(22)25/h6-8,10-11,13-14,19-20,23H,1,9,12,15-18H2,2-5H3/t19-,20-,23-/m0/s1
InChIKeyIGCAPCIDHSPFHZ-JTAQYXEDSA-N
XLogP4.38
TPSA96.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.14
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one
CID 167526290
2-[(2S)-4-[3-(8-chloronaphthalen-1-yl)-2-ethyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167526388
2-[(2S)-4-[3-(8-methylnaphthalen-1-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxo-2-phenylpyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167250293
1-[(1R,5S)-3-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]prop-2-en-1-one
CID 176597113
1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-8-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 167317525
1-[(1R,5R)-6-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 174223228
1-[(3S)-4-[(6R)-7-(8-chloronaphthalen-1-yl)-6,8-dimethyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 167317687
2-[4-[7-(8-chloronaphthalen-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 134325881
1-[(2R,5S)-4-[6-[(5-hydroxy-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 156843584
1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1-methylpyrrolidin-2-yl)methoxy]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-2-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
CID 162382784
2-[(2S)-4-[2-methyl-3-(5-methyl-1H-indazol-4-yl)-6-[(1-methylpyrrolidin-2-yl)methoxy]-4-oxopyrimido[5,4-d]pyrimidin-8-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 167250180
1-[(3S)-4-[4-(8-chloronaphthalen-1-yl)-7-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]furo[2,3-f]quinazolin-9-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 171582457

Frequently Asked Questions

What is the IUPAC name of 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one (CID 167526348) is 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one is C=CC(=O)N1C[C@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c(=O)n(-c4cccc5cccc(Cl)c45)c(C)nc23)C[C@@H]1C.
What is the InChIKey of 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is IGCAPCIDHSPFHZ-JTAQYXEDSA-N. The full InChI is InChI=1S/C32H36ClN7O3/c1-6-26(41)38-16-20(3)39(17-19(38)2)30-28-29(35-32(36-30)43-18-23-12-9-15-37(23)5)31(42)40(21(4)34-28)25-14-8-11-22-10-7-13-24(33)27(22)25/h6-8,10-11,13-14,19-20,23H,1,9,12,15-18H2,2-5H3/t19-,20-,23-/m0/s1.
What are the key properties of 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one?
3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 602.14 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloronaphthalen-1-yl)-8-[(2S,5S)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-2-methyl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167526348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).