N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide

C44H42Cl2N12O5 — CID 90463534

IUPACN-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESCC(C)(N)CNc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)[nH]c2c1.NC(=O)c1occc1-c1ccc(Cl)c(-c2nc3ncc(NC(=O)C[C@@H]4CCNC4)cc3[nH]2)c1
InChIInChI=1S/C23H21ClN6O3.C21H21ClN6O2/c24-17-2-1-13(15-4-6-33-20(15)21(25)32)8-16(17)22-29-18-9-14(11-27-23(18)30-22)28-19(31)7-12-3-5-26-10-12;1-21(2,23)11-25-13-9-16-19(24-10-13)28-18(27-16)14-8-12(5-6-15(14)22)26-20(29)17-4-3-7-30-17/h1-2,4,6,8-9,11-12,26H,3,5,7,10H2,(H2,25,32)(H,28,31)(H,27,29,30);3-10,25H,11,23H2,1-2H3,(H,26,29)(H,24,27,28)/t12-;/m0./s1
InChIKeyPAEPJYBOHYGRQU-YDALLXLXSA-N
MW889.80 g/mol
LogP7.85
Rot. Bonds12

About N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide

N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (PubChem CID 90463534) has the molecular formula C44H42Cl2N12O5 and a molecular weight of 889.80 g/mol. Its IUPAC name is N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
PubChem CID90463534
Molecular FormulaC44H42Cl2N12O5
Molecular Weight889.80 g/mol
Exact Mass888.28
IUPAC NameN-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide
SMILESCC(C)(N)CNc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)[nH]c2c1.NC(=O)c1occc1-c1ccc(Cl)c(-c2nc3ncc(NC(=O)C[C@@H]4CCNC4)cc3[nH]2)c1
InChIInChI=1S/C23H21ClN6O3.C21H21ClN6O2/c24-17-2-1-13(15-4-6-33-20(15)21(25)32)8-16(17)22-29-18-9-14(11-27-23(18)30-22)28-19(31)7-12-3-5-26-10-12;1-21(2,23)11-25-13-9-16-19(24-10-13)28-18(27-16)14-8-12(5-6-15(14)22)26-20(29)17-4-3-7-30-17/h1-2,4,6,8-9,11-12,26H,3,5,7,10H2,(H2,25,32)(H,28,31)(H,27,29,30);3-10,25H,11,23H2,1-2H3,(H,26,29)(H,24,27,28)/t12-;/m0./s1
InChIKeyPAEPJYBOHYGRQU-YDALLXLXSA-N
XLogP7.85
TPSA260.79 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500889.80
LogP ≤ 57.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Analyze N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide (CID 90463534) is N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is CC(C)(N)CNc1cnc2nc(-c3cc(NC(=O)c4ccco4)ccc3Cl)[nH]c2c1.NC(=O)c1occc1-c1ccc(Cl)c(-c2nc3ncc(NC(=O)C[C@@H]4CCNC4)cc3[nH]2)c1.
What is the InChIKey of N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
The InChIKey is PAEPJYBOHYGRQU-YDALLXLXSA-N. The full InChI is InChI=1S/C23H21ClN6O3.C21H21ClN6O2/c24-17-2-1-13(15-4-6-33-20(15)21(25)32)8-16(17)22-29-18-9-14(11-27-23(18)30-22)28-19(31)7-12-3-5-26-10-12;1-21(2,23)11-25-13-9-16-19(24-10-13)28-18(27-16)14-8-12(5-6-15(14)22)26-20(29)17-4-3-7-30-17/h1-2,4,6,8-9,11-12,26H,3,5,7,10H2,(H2,25,32)(H,28,31)(H,27,29,30);3-10,25H,11,23H2,1-2H3,(H,26,29)(H,24,27,28)/t12-;/m0./s1.
What are the key properties of N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide?
N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide has a molecular weight of 889.80 g/mol, XLogP of 7.85, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-[(2-amino-2-methylpropyl)amino]-1H-imidazo[4,5-b]pyridin-2-yl]-4-chlorophenyl]furan-2-carboxamide;3-[4-chloro-3-[6-[[2-[(3S)-pyrrolidin-3-yl]acetyl]amino]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 90463534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).