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

C32H37Cl2N7O4 — CID 135316962

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccc(C)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C32H37Cl2N7O4/c1-20-8-6-9-22(16-20)36-31-35-18-21-19-40(29-27(33)24(44-4)17-25(45-5)28(29)34)32(43)41(30(21)37-31)23-11-14-39(15-12-23)26(42)10-7-13-38(2)3/h6-10,16-18,23H,11-15,19H2,1-5H3,(H,35,36,37)/b10-7+
InChIKeyFCCSDYKLOXTQPP-JXMROGBWSA-N
MW654.60 g/mol
LogP5.91
Rot. Bonds9

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(3-methylanilino)-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-(3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135316962) has the molecular formula C32H37Cl2N7O4 and a molecular weight of 654.60 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-(3-methylanilino)-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-(3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID135316962
Molecular FormulaC32H37Cl2N7O4
Molecular Weight654.60 g/mol
Exact Mass653.23
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccc(C)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIInChI=1S/C32H37Cl2N7O4/c1-20-8-6-9-22(16-20)36-31-35-18-21-19-40(29-27(33)24(44-4)17-25(45-5)28(29)34)32(43)41(30(21)37-31)23-11-14-39(15-12-23)26(42)10-7-13-38(2)3/h6-10,16-18,23H,11-15,19H2,1-5H3,(H,35,36,37)/b10-7+
InChIKeyFCCSDYKLOXTQPP-JXMROGBWSA-N
XLogP5.91
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.60
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-(3-methylanilino)-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-(3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135316962) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(3-methylanilino)-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-(3-methylanilino)-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-(3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4cccc(C)c4)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-(3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is FCCSDYKLOXTQPP-JXMROGBWSA-N. The full InChI is InChI=1S/C32H37Cl2N7O4/c1-20-8-6-9-22(16-20)36-31-35-18-21-19-40(29-27(33)24(44-4)17-25(45-5)28(29)34)32(43)41(30(21)37-31)23-11-14-39(15-12-23)26(42)10-7-13-38(2)3/h6-10,16-18,23H,11-15,19H2,1-5H3,(H,35,36,37)/b10-7+.
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-(3-methylanilino)-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-(3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 654.60 g/mol, XLogP of 5.91, 9 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-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]-7-(3-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135316962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).