N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C29H32Cl2N8O4 — CID 86268559

IUPACN-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1ccnc(N)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C29H32Cl2N8O4/c1-4-23(40)35-18-7-5-6-8-19(18)36-28-34-13-17-15-38(26-24(30)20(42-2)12-21(43-3)25(26)31)29(41)39(27(17)37-28)14-16-9-10-33-22(32)11-16/h4,9-13,18-19H,1,5-8,14-15H2,2-3H3,(H2,32,33)(H,35,40)(H,34,36,37)
InChIKeyQJUFIVHMALSUAP-UHFFFAOYSA-N
MW627.53 g/mol
LogP4.95
Rot. Bonds9

About N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 86268559) has the molecular formula C29H32Cl2N8O4 and a molecular weight of 627.53 g/mol. Its IUPAC name is N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID86268559
Molecular FormulaC29H32Cl2N8O4
Molecular Weight627.53 g/mol
Exact Mass626.19
IUPAC NameN-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1ccnc(N)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIInChI=1S/C29H32Cl2N8O4/c1-4-23(40)35-18-7-5-6-8-19(18)36-28-34-13-17-15-38(26-24(30)20(42-2)12-21(43-3)25(26)31)29(41)39(27(17)37-28)14-16-9-10-33-22(32)11-16/h4,9-13,18-19H,1,5-8,14-15H2,2-3H3,(H2,32,33)(H,35,40)(H,34,36,37)
InChIKeyQJUFIVHMALSUAP-UHFFFAOYSA-N
XLogP4.95
TPSA147.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.53
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 86268559) is N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCCCC1Nc1ncc2c(n1)N(Cc1ccnc(N)c1)C(=O)N(c1c(Cl)c(OC)cc(OC)c1Cl)C2.
What is the InChIKey of N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is QJUFIVHMALSUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N8O4/c1-4-23(40)35-18-7-5-6-8-19(18)36-28-34-13-17-15-38(26-24(30)20(42-2)12-21(43-3)25(26)31)29(41)39(27(17)37-28)14-16-9-10-33-22(32)11-16/h4,9-13,18-19H,1,5-8,14-15H2,2-3H3,(H2,32,33)(H,35,40)(H,34,36,37).
What are the key properties of N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 627.53 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(2-amino-4-pyridinyl)methyl]-3-(2,6-dichloro-3,5-dimethoxyphenyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 86268559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).