N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide

C27H31N7O4 — CID 129167662

IUPACN-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide
SMILESCOc1cc(OC)cc(N2Cc3cnc(Nc4ccccc4NC(C)=O)nc3N(C3CCCNC3)C2=O)c1
InChIInChI=1S/C27H31N7O4/c1-17(35)30-23-8-4-5-9-24(23)31-26-29-14-18-16-33(20-11-21(37-2)13-22(12-20)38-3)27(36)34(25(18)32-26)19-7-6-10-28-15-19/h4-5,8-9,11-14,19,28H,6-7,10,15-16H2,1-3H3,(H,30,35)(H,29,31,32)
InChIKeyWNHVPGLEUBSHMV-UHFFFAOYSA-N
MW517.59 g/mol
LogP3.89
Rot. Bonds7

About N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide

N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide (PubChem CID 129167662) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide
PubChem CID129167662
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC NameN-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide
SMILESCOc1cc(OC)cc(N2Cc3cnc(Nc4ccccc4NC(C)=O)nc3N(C3CCCNC3)C2=O)c1
InChIInChI=1S/C27H31N7O4/c1-17(35)30-23-8-4-5-9-24(23)31-26-29-14-18-16-33(20-11-21(37-2)13-22(12-20)38-3)27(36)34(25(18)32-26)19-7-6-10-28-15-19/h4-5,8-9,11-14,19,28H,6-7,10,15-16H2,1-3H3,(H,30,35)(H,29,31,32)
InChIKeyWNHVPGLEUBSHMV-UHFFFAOYSA-N
XLogP3.89
TPSA120.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide (CID 129167662) is N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide is COc1cc(OC)cc(N2Cc3cnc(Nc4ccccc4NC(C)=O)nc3N(C3CCCNC3)C2=O)c1.
What is the InChIKey of N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide?
The InChIKey is WNHVPGLEUBSHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c1-17(35)30-23-8-4-5-9-24(23)31-26-29-14-18-16-33(20-11-21(37-2)13-22(12-20)38-3)27(36)34(25(18)32-26)19-7-6-10-28-15-19/h4-5,8-9,11-14,19,28H,6-7,10,15-16H2,1-3H3,(H,30,35)(H,29,31,32).
What are the key properties of N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide?
N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide has a molecular weight of 517.59 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3,5-dimethoxyphenyl)-2-oxo-1-piperidin-3-yl-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]acetamide is sourced from PubChem (CID 129167662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).