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

C33H32Cl2N6O5 — CID 177215213

IUPAC5-[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
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)ccc1CN[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C33H32Cl2N6O5/c1-40-25-12-14-36-30(27(25)32(43)41(2)33(40)44)38-24-9-5-7-20(29(24)35)19-6-4-8-21(28(19)34)22-11-10-18(31(39-22)45-3)16-37-23-13-15-46-17-26(23)42/h4-12,14,23,26,37,42H,13,15-17H2,1-3H3,(H,36,38)/t23-,26-/m1/s1
InChIKeyYHWQRTVXZJTVJW-ZEQKJWHPSA-N
MW663.56 g/mol
LogP4.66
Rot. Bonds8

About 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

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 (PubChem CID 177215213) has the molecular formula C33H32Cl2N6O5 and a molecular weight of 663.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID177215213
Molecular FormulaC33H32Cl2N6O5
Molecular Weight663.56 g/mol
Exact Mass662.18
IUPAC Name5-[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
SMILESCOc1nc(-c2cccc(-c3cccc(Nc4nccc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)ccc1CN[C@@H]1CCOC[C@H]1O
InChIInChI=1S/C33H32Cl2N6O5/c1-40-25-12-14-36-30(27(25)32(43)41(2)33(40)44)38-24-9-5-7-20(29(24)35)19-6-4-8-21(28(19)34)22-11-10-18(31(39-22)45-3)16-37-23-13-15-46-17-26(23)42/h4-12,14,23,26,37,42H,13,15-17H2,1-3H3,(H,36,38)/t23-,26-/m1/s1
InChIKeyYHWQRTVXZJTVJW-ZEQKJWHPSA-N
XLogP4.66
TPSA132.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.56
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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
(5Z,6E)-5-[amino-[3-[2-chloro-3-[5-[[(3-hydroxyoxan-4-yl)amino]methyl]-6-methoxy-2-pyridinyl]phenyl]-2-methylanilino]methylidene]-6-(aminomethylidene)-1,3-dimethyl-1,3-diazinane-2,4-dione
CID 177215164
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
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
5-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]anilino]-1,3-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177216329
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]-1,3,7-trimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177214986
N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4S)-4-hydroxyoxolan-3-yl]amino]methyl]-6-methoxy-2-pyridinyl]phenyl]phenyl]-1-methyl-6-oxo-1,2,4-triazine-5-carboxamide
CID 168812479
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-dimethylpyrido[4,3-d]pyrimidine-2,4-dione
CID 177214702
N-[3-[3-[5-[[[(3S,4R)-3-hydroxyoxan-4-yl]amino]methyl]-6-methoxy-2-pyridinyl]-2-methylphenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 168812490
3-[[6-[2-chloro-3-[2-chloro-3-[[7-(difluoromethyl)-1,3-dimethyl-2,4-dioxopyrido[4,3-d]pyrimidin-5-yl]amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid;ethane
CID 177214430
N-[2-chloro-3-[2-chloro-3-[5-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-4-methoxypyrimidin-2-yl]phenyl]phenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 168812554

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3cccc(Nc4nccc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)ccc1CN[C@@H]1CCOC[C@H]1O.
What is the InChIKey of 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?
The InChIKey is YHWQRTVXZJTVJW-ZEQKJWHPSA-N. The full InChI is InChI=1S/C33H32Cl2N6O5/c1-40-25-12-14-36-30(27(25)32(43)41(2)33(40)44)38-24-9-5-7-20(29(24)35)19-6-4-8-21(28(19)34)22-11-10-18(31(39-22)45-3)16-37-23-13-15-46-17-26(23)42/h4-12,14,23,26,37,42H,13,15-17H2,1-3H3,(H,36,38)/t23-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 663.56 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177215213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).