3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C31H32ClFN8O3 — CID 168801440

IUPAC3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(Cl)ccnc3CF)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1
InChIInChI=1S/C31H32ClFN8O3/c1-39-12-9-19(10-13-39)20-4-6-24(26(14-20)44-3)37-30-36-16-21-18-40(28-23(32)8-11-34-25(28)15-33)31(42)41(29(21)38-30)27-7-5-22(43-2)17-35-27/h4-8,11,14,16-17,19H,9-10,12-13,15,18H2,1-3H3,(H,36,37,38)
InChIKeyIUQVGSFECHAIMN-UHFFFAOYSA-N
MW619.10 g/mol
LogP6.24
Rot. Bonds8

About 3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 168801440) has the molecular formula C31H32ClFN8O3 and a molecular weight of 619.10 g/mol. Its IUPAC name is 3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID168801440
Molecular FormulaC31H32ClFN8O3
Molecular Weight619.10 g/mol
Exact Mass618.23
IUPAC Name3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(Cl)ccnc3CF)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1
InChIInChI=1S/C31H32ClFN8O3/c1-39-12-9-19(10-13-39)20-4-6-24(26(14-20)44-3)37-30-36-16-21-18-40(28-23(32)8-11-34-25(28)15-33)31(42)41(29(21)38-30)27-7-5-22(43-2)17-35-27/h4-8,11,14,16-17,19H,9-10,12-13,15,18H2,1-3H3,(H,36,37,38)
InChIKeyIUQVGSFECHAIMN-UHFFFAOYSA-N
XLogP6.24
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.10
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 168801440) is 3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(Cl)ccnc3CF)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.
What is the InChIKey of 3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is IUQVGSFECHAIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32ClFN8O3/c1-39-12-9-19(10-13-39)20-4-6-24(26(14-20)44-3)37-30-36-16-21-18-40(28-23(32)8-11-34-25(28)15-33)31(42)41(29(21)38-30)27-7-5-22(43-2)17-35-27/h4-8,11,14,16-17,19H,9-10,12-13,15,18H2,1-3H3,(H,36,37,38).
What are the key properties of 3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 619.10 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(fluoromethyl)-3-pyridinyl]-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 168801440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).