N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

C32H35FN10 — CID 145251209

IUPACN-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=c1c(-c2cc3c(-c4cc(F)cc(NCCN(C)C)c4)nccc3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(N2CC(N)C2)n1
InChIInChI=1S/C32H35FN10/c1-19(29-15-35-16-30(39-29)43-17-23(34)18-43)5-6-26-20(2)31(41-40-26)28-14-25-27(38-28)7-8-37-32(25)21-11-22(33)13-24(12-21)36-9-10-42(3)4/h5-8,11-16,23,36,38,40H,2,9-10,17-18,34H2,1,3-4H3/b19-5+,26-6+
InChIKeyVTLHXCAWRPAVGC-QLEOJTNMSA-N
MW578.70 g/mol
LogP2.96
Rot. Bonds9

About N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 145251209) has the molecular formula C32H35FN10 and a molecular weight of 578.70 g/mol. Its IUPAC name is N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID145251209
Molecular FormulaC32H35FN10
Molecular Weight578.70 g/mol
Exact Mass578.30
IUPAC NameN-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
SMILESC=c1c(-c2cc3c(-c4cc(F)cc(NCCN(C)C)c4)nccc3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(N2CC(N)C2)n1
InChIInChI=1S/C32H35FN10/c1-19(29-15-35-16-30(39-29)43-17-23(34)18-43)5-6-26-20(2)31(41-40-26)28-14-25-27(38-28)7-8-37-32(25)21-11-22(33)13-24(12-21)36-9-10-42(3)4/h5-8,11-16,23,36,38,40H,2,9-10,17-18,34H2,1,3-4H3/b19-5+,26-6+
InChIKeyVTLHXCAWRPAVGC-QLEOJTNMSA-N
XLogP2.96
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

N-[3-[2-[5-[5-(1-cyclopropylethenylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251122
N-[3-[2-[5-[5-(1-cyclohexylethenylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145251129
N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 137039580
N-[3-fluoro-5-[2-[5-(5-methoxy-3-pyridinyl)-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137039368
N-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137034300
N-[3-fluoro-5-[2-[5-[5-(propan-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137033891
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclopentanecarboxamide
CID 137280545
1-[6-[(E,1E)-1-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-5-methylidene-1H-pyrazol-4-ylidene]but-2-en-2-yl]pyrazin-2-yl]azetidin-3-amine
CID 145247357
1-[6-[3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyrazin-2-yl]azetidin-3-amine
CID 137040202
N-[3-fluoro-5-[2-[5-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145252336
1-N,1-N-dimethyl-2-N-[5-[(E,4E)-4-[4-methylidene-3-(4-pyridin-2-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]prop-2-ene-1,2-diamine
CID 145250924
N-[3-fluoro-5-[2-[5-(5-phenylmethoxy-3-pyridinyl)-1H-indazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137308793

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine (CID 145251209) is N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is C=c1c(-c2cc3c(-c4cc(F)cc(NCCN(C)C)c4)nccc3[nH]2)n[nH]/c1=C/C=C(\C)c1cncc(N2CC(N)C2)n1.
What is the InChIKey of N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is VTLHXCAWRPAVGC-QLEOJTNMSA-N. The full InChI is InChI=1S/C32H35FN10/c1-19(29-15-35-16-30(39-29)43-17-23(34)18-43)5-6-26-20(2)31(41-40-26)28-14-25-27(38-28)7-8-37-32(25)21-11-22(33)13-24(12-21)36-9-10-42(3)4/h5-8,11-16,23,36,38,40H,2,9-10,17-18,34H2,1,3-4H3/b19-5+,26-6+.
What are the key properties of N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 578.70 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(5E)-5-[(E)-3-[6-(3-aminoazetidin-1-yl)pyrazin-2-yl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 145251209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).