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

C29H35Cl2N9O4 — CID 135318528

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccn(C)n4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C29H35Cl2N9O4/c1-36(2)11-6-7-23(41)38-13-8-19(9-14-38)40-27-18(16-32-28(34-27)33-22-10-12-37(3)35-22)17-39(29(40)42)26-24(30)20(43-4)15-21(44-5)25(26)31/h6-7,10,12,15-16,19H,8-9,11,13-14,17H2,1-5H3,(H,32,33,34,35)/b7-6+
InChIKeyZNUQSRWLAIYQBN-VOTSOKGWSA-N
MW644.56 g/mol
LogP4.33
Rot. Bonds9

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

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135318528) has the molecular formula C29H35Cl2N9O4 and a molecular weight of 644.56 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID135318528
Molecular FormulaC29H35Cl2N9O4
Molecular Weight644.56 g/mol
Exact Mass643.22
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccn(C)n4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C29H35Cl2N9O4/c1-36(2)11-6-7-23(41)38-13-8-19(9-14-38)40-27-18(16-32-28(34-27)33-22-10-12-37(3)35-22)17-39(29(40)42)26-24(30)20(43-4)15-21(44-5)25(26)31/h6-7,10,12,15-16,19H,8-9,11,13-14,17H2,1-5H3,(H,32,33,34,35)/b7-6+
InChIKeyZNUQSRWLAIYQBN-VOTSOKGWSA-N
XLogP4.33
TPSA121.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.56
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135318528) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccn(C)n4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl.
What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is ZNUQSRWLAIYQBN-VOTSOKGWSA-N. The full InChI is InChI=1S/C29H35Cl2N9O4/c1-36(2)11-6-7-23(41)38-13-8-19(9-14-38)40-27-18(16-32-28(34-27)33-22-10-12-37(3)35-22)17-39(29(40)42)26-24(30)20(43-4)15-21(44-5)25(26)31/h6-7,10,12,15-16,19H,8-9,11,13-14,17H2,1-5H3,(H,32,33,34,35)/b7-6+.
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 644.56 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-[(1-methylpyrazol-3-yl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135318528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).