5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide

C31H29IN8O — CID 138528381

IUPAC5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(CN(C)C)c3c2)cc1)c1ccc(I)cc1
InChIInChI=1S/C31H29IN8O/c1-19(22-8-10-25(32)11-9-22)37-31(41)27-12-21(14-33)16-35-29(27)34-15-20-4-6-23(7-5-20)24-13-26-28(18-40(2)3)38-39-30(26)36-17-24/h4-13,16-17,19H,15,18H2,1-3H3,(H,34,35)(H,37,41)(H,36,38,39)/t19-/m0/s1
InChIKeyMFRARRYVVWOUHO-IBGZPJMESA-N
MW656.53 g/mol
LogP5.66
Rot. Bonds9

About 5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide

5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide (PubChem CID 138528381) has the molecular formula C31H29IN8O and a molecular weight of 656.53 g/mol. Its IUPAC name is 5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide
PubChem CID138528381
Molecular FormulaC31H29IN8O
Molecular Weight656.53 g/mol
Exact Mass656.15
IUPAC Name5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(CN(C)C)c3c2)cc1)c1ccc(I)cc1
InChIInChI=1S/C31H29IN8O/c1-19(22-8-10-25(32)11-9-22)37-31(41)27-12-21(14-33)16-35-29(27)34-15-20-4-6-23(7-5-20)24-13-26-28(18-40(2)3)38-39-30(26)36-17-24/h4-13,16-17,19H,15,18H2,1-3H3,(H,34,35)(H,37,41)(H,36,38,39)/t19-/m0/s1
InChIKeyMFRARRYVVWOUHO-IBGZPJMESA-N
XLogP5.66
TPSA122.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.53
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide?
The IUPAC name of 5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide (CID 138528381) is 5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide?
The canonical SMILES for 5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide is C[C@H](NC(=O)c1cc(C#N)cnc1NCc1ccc(-c2cnc3n[nH]c(CN(C)C)c3c2)cc1)c1ccc(I)cc1.
What is the InChIKey of 5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide?
The InChIKey is MFRARRYVVWOUHO-IBGZPJMESA-N. The full InChI is InChI=1S/C31H29IN8O/c1-19(22-8-10-25(32)11-9-22)37-31(41)27-12-21(14-33)16-35-29(27)34-15-20-4-6-23(7-5-20)24-13-26-28(18-40(2)3)38-39-30(26)36-17-24/h4-13,16-17,19H,15,18H2,1-3H3,(H,34,35)(H,37,41)(H,36,38,39)/t19-/m0/s1.
What are the key properties of 5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide?
5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide has a molecular weight of 656.53 g/mol, XLogP of 5.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[4-[3-[(dimethylamino)methyl]-2H-pyrazolo[3,4-b]pyridin-5-yl]phenyl]methylamino]-N-[(1S)-1-(4-iodophenyl)ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 138528381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).