3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

C25H31Cl2N7O4 — CID 135317756

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCNc1ncc2c(n1)N(C1CCN(C(=O)C=CCN(C)C)C1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C25H31Cl2N7O4/c1-28-24-29-12-15-13-33(22-20(26)17(37-4)11-18(38-5)21(22)27)25(36)34(23(15)30-24)16-8-10-32(14-16)19(35)7-6-9-31(2)3/h6-7,11-12,16H,8-10,13-14H2,1-5H3,(H,28,29,30)
InChIKeyQMKPEUWZSPDYPV-UHFFFAOYSA-N
MW564.47 g/mol
LogP3.51
Rot. Bonds8

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135317756) has the molecular formula C25H31Cl2N7O4 and a molecular weight of 564.47 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID135317756
Molecular FormulaC25H31Cl2N7O4
Molecular Weight564.47 g/mol
Exact Mass563.18
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCNc1ncc2c(n1)N(C1CCN(C(=O)C=CCN(C)C)C1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C25H31Cl2N7O4/c1-28-24-29-12-15-13-33(22-20(26)17(37-4)11-18(38-5)21(22)27)25(36)34(23(15)30-24)16-8-10-32(14-16)19(35)7-6-9-31(2)3/h6-7,11-12,16H,8-10,13-14H2,1-5H3,(H,28,29,30)
InChIKeyQMKPEUWZSPDYPV-UHFFFAOYSA-N
XLogP3.51
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
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N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
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US10131667, Example 8
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N-(4-((3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-(6-((4-(4-methylpiperazin-1-yl)phenyl)amino)pyrimidin-4-yl)ureido)methyl)phenyl)acrylamide
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3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(2-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135316948
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(oxan-4-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135316952
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(propan-2-ylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 135316982

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135317756) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is CNc1ncc2c(n1)N(C1CCN(C(=O)C=CCN(C)C)C1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is QMKPEUWZSPDYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N7O4/c1-28-24-29-12-15-13-33(22-20(26)17(37-4)11-18(38-5)21(22)27)25(36)34(23(15)30-24)16-8-10-32(14-16)19(35)7-6-9-31(2)3/h6-7,11-12,16H,8-10,13-14H2,1-5H3,(H,28,29,30).
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 564.47 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135317756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).