3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C28H28ClN9O2 — CID 145438708

IUPAC3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCNCC5)nc4)nc32)nc1
InChIInChI=1S/C28H28ClN9O2/c1-18-4-3-5-22(29)25(18)37-17-19-14-33-27(34-20-6-8-23(31-15-20)36-12-10-30-11-13-36)35-26(19)38(28(37)39)24-9-7-21(40-2)16-32-24/h3-9,14-16,30H,10-13,17H2,1-2H3,(H,33,34,35)
InChIKeyYSDKAXFSSXMBDM-UHFFFAOYSA-N
MW558.05 g/mol
LogP4.67
Rot. Bonds6

About 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438708) has the molecular formula C28H28ClN9O2 and a molecular weight of 558.05 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID145438708
Molecular FormulaC28H28ClN9O2
Molecular Weight558.05 g/mol
Exact Mass557.21
IUPAC Name3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCNCC5)nc4)nc32)nc1
InChIInChI=1S/C28H28ClN9O2/c1-18-4-3-5-22(29)25(18)37-17-19-14-33-27(34-20-6-8-23(31-15-20)36-12-10-30-11-13-36)35-26(19)38(28(37)39)24-9-7-21(40-2)16-32-24/h3-9,14-16,30H,10-13,17H2,1-2H3,(H,33,34,35)
InChIKeyYSDKAXFSSXMBDM-UHFFFAOYSA-N
XLogP4.67
TPSA111.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.05
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438708) is 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Nc4ccc(N5CCNCC5)nc4)nc32)nc1.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is YSDKAXFSSXMBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN9O2/c1-18-4-3-5-22(29)25(18)37-17-19-14-33-27(34-20-6-8-23(31-15-20)36-12-10-30-11-13-36)35-26(19)38(28(37)39)24-9-7-21(40-2)16-32-24/h3-9,14-16,30H,10-13,17H2,1-2H3,(H,33,34,35).
What are the key properties of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 558.05 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).