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

C26H33Cl2N7O4 — CID 135317061

IUPAC3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCNc1ncc2c(n1)N([C@H]1CCCN(C(=O)/C=C/CN(C)C)C1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C26H33Cl2N7O4/c1-29-25-30-13-16-14-34(23-21(27)18(38-4)12-19(39-5)22(23)28)26(37)35(24(16)31-25)17-8-6-11-33(15-17)20(36)9-7-10-32(2)3/h7,9,12-13,17H,6,8,10-11,14-15H2,1-5H3,(H,29,30,31)/b9-7+/t17-/m0/s1
InChIKeyDPADFABSXXWTCR-LKUPDRCFSA-N
MW578.50 g/mol
LogP3.90
Rot. Bonds8

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

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 135317061) has the molecular formula C26H33Cl2N7O4 and a molecular weight of 578.50 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID135317061
Molecular FormulaC26H33Cl2N7O4
Molecular Weight578.50 g/mol
Exact Mass577.20
IUPAC Name3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCNc1ncc2c(n1)N([C@H]1CCCN(C(=O)/C=C/CN(C)C)C1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C26H33Cl2N7O4/c1-29-25-30-13-16-14-34(23-21(27)18(38-4)12-19(39-5)22(23)28)26(37)35(24(16)31-25)17-8-6-11-33(15-17)20(36)9-7-10-32(2)3/h7,9,12-13,17H,6,8,10-11,14-15H2,1-5H3,(H,29,30,31)/b9-7+/t17-/m0/s1
InChIKeyDPADFABSXXWTCR-LKUPDRCFSA-N
XLogP3.90
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.50
LogP ≤ 53.90
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-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 135317061) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-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-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is CNc1ncc2c(n1)N([C@H]1CCCN(C(=O)/C=C/CN(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-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is DPADFABSXXWTCR-LKUPDRCFSA-N. The full InChI is InChI=1S/C26H33Cl2N7O4/c1-29-25-30-13-16-14-34(23-21(27)18(38-4)12-19(39-5)22(23)28)26(37)35(24(16)31-25)17-8-6-11-33(15-17)20(36)9-7-10-32(2)3/h7,9,12-13,17H,6,8,10-11,14-15H2,1-5H3,(H,29,30,31)/b9-7+/t17-/m0/s1.
What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 578.50 g/mol, XLogP of 3.90, 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-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 135317061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).