N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide

C30H38Cl2N8O5 — CID 122463147

IUPACN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C(=O)C2CCCN(C)C2)CC1N(C)c1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C30H38Cl2N8O5/c1-7-23(41)34-19-15-39(28(42)17-9-8-10-36(2)13-17)16-20(19)37(3)29-33-12-18-14-40(30(43)38(4)27(18)35-29)26-24(31)21(44-5)11-22(45-6)25(26)32/h7,11-12,17,19-20H,1,8-10,13-16H2,2-6H3,(H,34,41)
InChIKeyCXFFQAYWRPQIPB-UHFFFAOYSA-N
MW661.59 g/mol
LogP3.04
Rot. Bonds8

About N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide

N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide (PubChem CID 122463147) has the molecular formula C30H38Cl2N8O5 and a molecular weight of 661.59 g/mol. Its IUPAC name is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide
PubChem CID122463147
Molecular FormulaC30H38Cl2N8O5
Molecular Weight661.59 g/mol
Exact Mass660.23
IUPAC NameN-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide
SMILESC=CC(=O)NC1CN(C(=O)C2CCCN(C)C2)CC1N(C)c1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C30H38Cl2N8O5/c1-7-23(41)34-19-15-39(28(42)17-9-8-10-36(2)13-17)16-20(19)37(3)29-33-12-18-14-40(30(43)38(4)27(18)35-29)26-24(31)21(44-5)11-22(45-6)25(26)32/h7,11-12,17,19-20H,1,8-10,13-16H2,2-6H3,(H,34,41)
InChIKeyCXFFQAYWRPQIPB-UHFFFAOYSA-N
XLogP3.04
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.59
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide?
The IUPAC name of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide (CID 122463147) is N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide is C=CC(=O)NC1CN(C(=O)C2CCCN(C)C2)CC1N(C)c1ncc2c(n1)N(C)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide?
The InChIKey is CXFFQAYWRPQIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38Cl2N8O5/c1-7-23(41)34-19-15-39(28(42)17-9-8-10-36(2)13-17)16-20(19)37(3)29-33-12-18-14-40(30(43)38(4)27(18)35-29)26-24(31)21(44-5)11-22(45-6)25(26)32/h7,11-12,17,19-20H,1,8-10,13-16H2,2-6H3,(H,34,41).
What are the key properties of N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide?
N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide has a molecular weight of 661.59 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]-methylamino]-1-(1-methylpiperidine-3-carbonyl)pyrrolidin-3-yl]prop-2-enamide is sourced from PubChem (CID 122463147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).