1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

C25H24ClN7O3 — CID 59647739

IUPAC1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3n2)cn1
InChIInChI=1S/C25H24ClN7O3/c1-35-21-9-2-16(14-28-21)19-7-8-20-23(29-19)24(31-25(27)30-20)33-12-10-32(11-13-33)22(34)15-36-18-5-3-17(26)4-6-18/h2-9,14H,10-13,15H2,1H3,(H2,27,30,31)
InChIKeyYPOHDPOLXFATCU-UHFFFAOYSA-N
MW505.97 g/mol
LogP3.06
Rot. Bonds6

About 1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone

1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 59647739) has the molecular formula C25H24ClN7O3 and a molecular weight of 505.97 g/mol. Its IUPAC name is 1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID59647739
Molecular FormulaC25H24ClN7O3
Molecular Weight505.97 g/mol
Exact Mass505.16
IUPAC Name1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3n2)cn1
InChIInChI=1S/C25H24ClN7O3/c1-35-21-9-2-16(14-28-21)19-7-8-20-23(29-19)24(31-25(27)30-20)33-12-10-32(11-13-33)22(34)15-36-18-5-3-17(26)4-6-18/h2-9,14H,10-13,15H2,1H3,(H2,27,30,31)
InChIKeyYPOHDPOLXFATCU-UHFFFAOYSA-N
XLogP3.06
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.97
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 59647739) is 1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is COc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)COc5ccc(Cl)cc5)CC4)c3n2)cn1.
What is the InChIKey of 1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is YPOHDPOLXFATCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN7O3/c1-35-21-9-2-16(14-28-21)19-7-8-20-23(29-19)24(31-25(27)30-20)33-12-10-32(11-13-33)22(34)15-36-18-5-3-17(26)4-6-18/h2-9,14H,10-13,15H2,1H3,(H2,27,30,31).
What are the key properties of 1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 505.97 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-6-(6-methoxy-3-pyridinyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 59647739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).