5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C32H30Cl2F2N8O5 — CID 177214979

IUPAC5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)nc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cnc1CN[C@H]1CCOC[C@H]1O
InChIInChI=1S/C32H30Cl2F2N8O5/c1-43-29-23(31(46)44(2)32(43)47)27(41-28(42-29)26(35)36)39-19-9-5-7-16(25(19)34)15-6-4-8-17(24(15)33)20-12-38-21(30(40-20)48-3)13-37-18-10-11-49-14-22(18)45/h4-9,12,18,22,26,37,45H,10-11,13-14H2,1-3H3,(H,39,41,42)/t18-,22+/m0/s1
InChIKeyHBSFKHCYVSHPJR-PGRDOPGGSA-N
MW715.55 g/mol
LogP4.39
Rot. Bonds9

About 5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 177214979) has the molecular formula C32H30Cl2F2N8O5 and a molecular weight of 715.55 g/mol. Its IUPAC name is 5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID177214979
Molecular FormulaC32H30Cl2F2N8O5
Molecular Weight715.55 g/mol
Exact Mass714.17
IUPAC Name5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)nc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cnc1CN[C@H]1CCOC[C@H]1O
InChIInChI=1S/C32H30Cl2F2N8O5/c1-43-29-23(31(46)44(2)32(43)47)27(41-28(42-29)26(35)36)39-19-9-5-7-16(25(19)34)15-6-4-8-17(24(15)33)20-12-38-21(30(40-20)48-3)13-37-18-10-11-49-14-22(18)45/h4-9,12,18,22,26,37,45H,10-11,13-14H2,1-3H3,(H,39,41,42)/t18-,22+/m0/s1
InChIKeyHBSFKHCYVSHPJR-PGRDOPGGSA-N
XLogP4.39
TPSA158.31 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.55
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177216498
(3S,4S)-4-[[5-[2-chloro-3-(2-methylbenzene-3-id-1-yl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol;7-(difluoromethyl)-1,3-dimethyl-5H-pyrimido[4,5-d]pyrimidin-5-ide-2,4-dione;manganese(2+)
CID 177216590
5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177215213
5-[3-[2-chloro-3-[7-[(3-hydroxyoxan-4-yl)amino]-1-methoxy-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 177215392
5-[3-[2-chloro-3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]-2-methylanilino]-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216079
(3S,4S)-4-[[5-[2-chloro-3-(2-methylphenyl)phenyl]-3-methoxypyrazin-2-yl]methylamino]oxan-3-ol
CID 177216591
5-[3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]-2-methylanilino]-1,3-dimethyl-7-(trifluoromethyl)pyrido[4,3-d]pyrimidine-2,4-dione
CID 177216194
5-[2-chloro-3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]anilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177216106
5-[3-[2-chloro-3-[6-methoxy-5-[(oxan-4-ylamino)methyl]pyrazin-2-yl]phenyl]-2-methylanilino]-7-(difluoromethyl)-3-methylpyrido[3,4-d]pyridazin-4-one
CID 177216259
5-[3-[2-chloro-3-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]-3-methyl-7-(trifluoromethyl)pyrido[3,4-d]pyridazin-4-one
CID 177215021
1-[[5-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-3-methoxypyrazin-2-yl]methyl]piperidine-4-carboxylic acid
CID 177214219
1-[[6-[2-chloro-3-[3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]amino]-2-methylphenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]piperidine-4-carboxylic acid
CID 177214228

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 177214979) is 5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1nc(-c2cccc(-c3cccc(Nc4nc(C(F)F)nc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)cnc1CN[C@H]1CCOC[C@H]1O.
What is the InChIKey of 5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is HBSFKHCYVSHPJR-PGRDOPGGSA-N. The full InChI is InChI=1S/C32H30Cl2F2N8O5/c1-43-29-23(31(46)44(2)32(43)47)27(41-28(42-29)26(35)36)39-19-9-5-7-16(25(19)34)15-6-4-8-17(24(15)33)20-12-38-21(30(40-20)48-3)13-37-18-10-11-49-14-22(18)45/h4-9,12,18,22,26,37,45H,10-11,13-14H2,1-3H3,(H,39,41,42)/t18-,22+/m0/s1.
What are the key properties of 5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 715.55 g/mol, XLogP of 4.39, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-3-[2-chloro-3-[5-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxypyrazin-2-yl]phenyl]anilino]-7-(difluoromethyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 177214979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).