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

C31H31ClF2N8O3 — CID 168801411

IUPAC3-[4-chloro-2-(difluoromethyl)-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)ccnc3C(F)F)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1
InChIInChI=1S/C31H31ClF2N8O3/c1-40-12-9-18(10-13-40)19-4-6-23(24(14-19)45-3)38-30-37-15-20-17-41(27-22(32)8-11-35-26(27)28(33)34)31(43)42(29(20)39-30)25-7-5-21(44-2)16-36-25/h4-8,11,14-16,18,28H,9-10,12-13,17H2,1-3H3,(H,37,38,39)
InChIKeyHTYKSCISUBHDJP-UHFFFAOYSA-N
MW637.09 g/mol
LogP6.71
Rot. Bonds8

About 3-[4-chloro-2-(difluoromethyl)-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-(difluoromethyl)-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 168801411) has the molecular formula C31H31ClF2N8O3 and a molecular weight of 637.09 g/mol. Its IUPAC name is 3-[4-chloro-2-(difluoromethyl)-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-(difluoromethyl)-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 CID168801411
Molecular FormulaC31H31ClF2N8O3
Molecular Weight637.09 g/mol
Exact Mass636.22
IUPAC Name3-[4-chloro-2-(difluoromethyl)-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)ccnc3C(F)F)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1
InChIInChI=1S/C31H31ClF2N8O3/c1-40-12-9-18(10-13-40)19-4-6-23(24(14-19)45-3)38-30-37-15-20-17-41(27-22(32)8-11-35-26(27)28(33)34)31(43)42(29(20)39-30)25-7-5-21(44-2)16-36-25/h4-8,11,14-16,18,28H,9-10,12-13,17H2,1-3H3,(H,37,38,39)
InChIKeyHTYKSCISUBHDJP-UHFFFAOYSA-N
XLogP6.71
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.09
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(difluoromethyl)-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-(difluoromethyl)-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 168801411) is 3-[4-chloro-2-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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)ccnc3C(F)F)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.
What is the InChIKey of 3-[4-chloro-2-(difluoromethyl)-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 HTYKSCISUBHDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF2N8O3/c1-40-12-9-18(10-13-40)19-4-6-23(24(14-19)45-3)38-30-37-15-20-17-41(27-22(32)8-11-35-26(27)28(33)34)31(43)42(29(20)39-30)25-7-5-21(44-2)16-36-25/h4-8,11,14-16,18,28H,9-10,12-13,17H2,1-3H3,(H,37,38,39).
What are the key properties of 3-[4-chloro-2-(difluoromethyl)-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-(difluoromethyl)-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 637.09 g/mol, XLogP of 6.71, 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-(difluoromethyl)-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 168801411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).