(1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C27H32ClN7O2 — CID 90665988

IUPAC(1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc(CN2CCN(C)CC2)ccc1-c1nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c2[nH]1
InChIInChI=1S/C27H32ClN7O2/c1-34-7-9-35(10-8-34)14-15-3-6-18(20(11-15)37-2)26-32-24-23(19(28)13-30-27(24)33-26)31-22-17-5-4-16(12-17)21(22)25(29)36/h3-6,11,13,16-17,21-22H,7-10,12,14H2,1-2H3,(H2,29,36)(H2,30,31,32,33)/t16-,17+,21+,22-/m1/s1
InChIKeyCAIAMTHZGVFCNA-XKPGHWPRSA-N
MW522.05 g/mol
LogP3.12
Rot. Bonds7

About (1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 90665988) has the molecular formula C27H32ClN7O2 and a molecular weight of 522.05 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID90665988
Molecular FormulaC27H32ClN7O2
Molecular Weight522.05 g/mol
Exact Mass521.23
IUPAC Name(1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCOc1cc(CN2CCN(C)CC2)ccc1-c1nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c2[nH]1
InChIInChI=1S/C27H32ClN7O2/c1-34-7-9-35(10-8-34)14-15-3-6-18(20(11-15)37-2)26-32-24-23(19(28)13-30-27(24)33-26)31-22-17-5-4-16(12-17)21(22)25(29)36/h3-6,11,13,16-17,21-22H,7-10,12,14H2,1-2H3,(H2,29,36)(H2,30,31,32,33)/t16-,17+,21+,22-/m1/s1
InChIKeyCAIAMTHZGVFCNA-XKPGHWPRSA-N
XLogP3.12
TPSA112.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.05
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 90665988) is (1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc(CN2CCN(C)CC2)ccc1-c1nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c2[nH]1.
What is the InChIKey of (1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is CAIAMTHZGVFCNA-XKPGHWPRSA-N. The full InChI is InChI=1S/C27H32ClN7O2/c1-34-7-9-35(10-8-34)14-15-3-6-18(20(11-15)37-2)26-32-24-23(19(28)13-30-27(24)33-26)31-22-17-5-4-16(12-17)21(22)25(29)36/h3-6,11,13,16-17,21-22H,7-10,12,14H2,1-2H3,(H2,29,36)(H2,30,31,32,33)/t16-,17+,21+,22-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 522.05 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[6-chloro-2-[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 90665988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).