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

C29H28Cl2N6O5 — CID 168812554

IUPACN-[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
SMILESCOc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3Cl)c2Cl)ncc1CN[C@@H]1CCOC[C@@H]1O
InChIInChI=1S/C29H28Cl2N6O5/c1-37-29(40)20(9-11-34-37)27(39)35-22-8-4-6-18(25(22)31)17-5-3-7-19(24(17)30)26-33-14-16(28(36-26)41-2)13-32-21-10-12-42-15-23(21)38/h3-9,11,14,21,23,32,38H,10,12-13,15H2,1-2H3,(H,35,39)/t21-,23+/m1/s1
InChIKeyIHYFSHMYNLMCAB-GGAORHGYSA-N
MW611.49 g/mol
LogP3.71
Rot. Bonds8

About 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

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 (PubChem CID 168812554) has the molecular formula C29H28Cl2N6O5 and a molecular weight of 611.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID168812554
Molecular FormulaC29H28Cl2N6O5
Molecular Weight611.49 g/mol
Exact Mass610.15
IUPAC NameN-[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
SMILESCOc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3Cl)c2Cl)ncc1CN[C@@H]1CCOC[C@@H]1O
InChIInChI=1S/C29H28Cl2N6O5/c1-37-29(40)20(9-11-34-37)27(39)35-22-8-4-6-18(25(22)31)17-5-3-7-19(24(17)30)26-33-14-16(28(36-26)41-2)13-32-21-10-12-42-15-23(21)38/h3-9,11,14,21,23,32,38H,10,12-13,15H2,1-2H3,(H,35,39)/t21-,23+/m1/s1
InChIKeyIHYFSHMYNLMCAB-GGAORHGYSA-N
XLogP3.71
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.49
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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-[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
2-[1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]azetidin-3-yl]acetic acid
CID 168812453
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
ethyl 3-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]propanoate
CID 168812527
N-[2-chloro-3-[2-chloro-3-[1-methoxy-7-[(5-oxopyrrolidin-2-yl)methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 167338430
N-[2-chloro-3-[2-chloro-3-[4-methoxy-3-[(5-oxopyrrolidin-2-yl)methylamino]-2,3-dihydrofuro[3,2-c]pyridin-6-yl]phenyl]phenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 167338378
N-[2-chloro-3-[2-chloro-3-[(6R,7S)-1-methoxy-6-methyl-7-[[(2S)-5-oxopyrrolidin-2-yl]methylamino]-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl]phenyl]phenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 167338567
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
ethyl 1-[[6-[2-chloro-3-[2-chloro-3-[(2-methyl-3-oxopyridazine-4-carbonyl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methyl]-3-methylazetidine-3-carboxylate
CID 168812449
N-[3-[2-chloro-3-(5-formyl-6-methoxypyrazin-2-yl)phenyl]-2-methylphenyl]-2-methyl-3-oxopyridazine-4-carboxamide
CID 168812494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(-c2cccc(-c3cccc(NC(=O)c4ccnn(C)c4=O)c3Cl)c2Cl)ncc1CN[C@@H]1CCOC[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is IHYFSHMYNLMCAB-GGAORHGYSA-N. The full InChI is InChI=1S/C29H28Cl2N6O5/c1-37-29(40)20(9-11-34-37)27(39)35-22-8-4-6-18(25(22)31)17-5-3-7-19(24(17)30)26-33-14-16(28(36-26)41-2)13-32-21-10-12-42-15-23(21)38/h3-9,11,14,21,23,32,38H,10,12-13,15H2,1-2H3,(H,35,39)/t21-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 611.49 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168812554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).