2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone

C25H31N7O4 — CID 59647833

IUPAC2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(CC(=O)N5CCOCC5)CC4)c3n2)cc1OC
InChIInChI=1S/C25H31N7O4/c1-34-20-6-3-17(15-21(20)35-2)18-4-5-19-23(27-18)24(29-25(26)28-19)32-9-7-30(8-10-32)16-22(33)31-11-13-36-14-12-31/h3-6,15H,7-14,16H2,1-2H3,(H2,26,28,29)
InChIKeyPXUGTUSNRKWXRV-UHFFFAOYSA-N
MW493.57 g/mol
LogP1.27
Rot. Bonds6

About 2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 59647833) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID59647833
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(CC(=O)N5CCOCC5)CC4)c3n2)cc1OC
InChIInChI=1S/C25H31N7O4/c1-34-20-6-3-17(15-21(20)35-2)18-4-5-19-23(27-18)24(29-25(26)28-19)32-9-7-30(8-10-32)16-22(33)31-11-13-36-14-12-31/h3-6,15H,7-14,16H2,1-2H3,(H2,26,28,29)
InChIKeyPXUGTUSNRKWXRV-UHFFFAOYSA-N
XLogP1.27
TPSA119.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 59647833) is 2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone is COc1ccc(-c2ccc3nc(N)nc(N4CCN(CC(=O)N5CCOCC5)CC4)c3n2)cc1OC.
What is the InChIKey of 2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is PXUGTUSNRKWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-34-20-6-3-17(15-21(20)35-2)18-4-5-19-23(27-18)24(29-25(26)28-19)32-9-7-30(8-10-32)16-22(33)31-11-13-36-14-12-31/h3-6,15H,7-14,16H2,1-2H3,(H2,26,28,29).
What are the key properties of 2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 493.57 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-amino-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 59647833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).