2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide

C32H40FN8O3+ — CID 123696371

IUPAC2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide
SMILESCCCN(CCC)[C@@H](C)C(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(=O)NC)c4cc[nH]c4[nH+]3)cc21
InChIInChI=1S/C32H39FN8O3/c1-6-14-40(15-7-2)19(3)31(43)41-16-12-20-17-26(44-5)24(18-25(20)41)37-32-38-28-21(11-13-35-28)29(39-32)36-23-10-8-9-22(33)27(23)30(42)34-4/h8-11,13,17-19H,6-7,12,14-16H2,1-5H3,(H,34,42)(H3,35,36,37,38,39)/p+1/t19-/m0/s1
InChIKeyJASQHGCGDKYZQK-IBGZPJMESA-O
MW603.72 g/mol
LogP4.77
Rot. Bonds12

About 2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide

2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide (PubChem CID 123696371) has the molecular formula C32H40FN8O3+ and a molecular weight of 603.72 g/mol. Its IUPAC name is 2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide
PubChem CID123696371
Molecular FormulaC32H40FN8O3+
Molecular Weight603.72 g/mol
Exact Mass603.32
IUPAC Name2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide
SMILESCCCN(CCC)[C@@H](C)C(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(=O)NC)c4cc[nH]c4[nH+]3)cc21
InChIInChI=1S/C32H39FN8O3/c1-6-14-40(15-7-2)19(3)31(43)41-16-12-20-17-26(44-5)24(18-25(20)41)37-32-38-28-21(11-13-35-28)29(39-32)36-23-10-8-9-22(33)27(23)30(42)34-4/h8-11,13,17-19H,6-7,12,14-16H2,1-5H3,(H,34,42)(H3,35,36,37,38,39)/p+1/t19-/m0/s1
InChIKeyJASQHGCGDKYZQK-IBGZPJMESA-O
XLogP4.77
TPSA128.76 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-(2-methylpropyl)benzamide
CID 123924017
2-fluoro-6-[[2-[[5-methoxy-1-(2-pyrrolidin-1-ylacetyl)-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123362151
2-[[2-[[1-[2-(dimethylamino)acetyl]-6-ethoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 123480939
2-[[2-[(1-acetyl-5-methoxy-2,3-dihydroindol-6-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 59441814
6-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-2,3-difluoro-N-propan-2-ylbenzamide
CID 123677321
2-fluoro-6-[[2-[[5-methoxy-1-[(2S)-1-methylpyrrolidine-2-carbonyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 59441755
2-[[2-[[1-[2-[ethyl(methyl)amino]acetyl]-6-methoxy-3,4-dihydro-2H-quinolin-7-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 59441750
2-[[2-[[5-(dimethylamino)-1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluorobenzamide
CID 123666462
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
CID 78243742
2-fluoro-6-[[2-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123951088
2-fluoro-6-[[2-[(6-methoxy-4,4-dimethyl-2-oxo-1,3-dihydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]benzamide
CID 123348985
2-[[2-[[1-[2-(dimethylamino)acetyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7-sulfanylpyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-propan-2-ylbenzamide
CID 143761131

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide?
The IUPAC name of 2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide (CID 123696371) is 2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide?
The canonical SMILES for 2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide is CCCN(CCC)[C@@H](C)C(=O)N1CCc2cc(OC)c(Nc3nc(Nc4cccc(F)c4C(=O)NC)c4cc[nH]c4[nH+]3)cc21.
What is the InChIKey of 2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide?
The InChIKey is JASQHGCGDKYZQK-IBGZPJMESA-O. The full InChI is InChI=1S/C32H39FN8O3/c1-6-14-40(15-7-2)19(3)31(43)41-16-12-20-17-26(44-5)24(18-25(20)41)37-32-38-28-21(11-13-35-28)29(39-32)36-23-10-8-9-22(33)27(23)30(42)34-4/h8-11,13,17-19H,6-7,12,14-16H2,1-5H3,(H,34,42)(H3,35,36,37,38,39)/p+1/t19-/m0/s1.
What are the key properties of 2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide?
2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide has a molecular weight of 603.72 g/mol, XLogP of 4.77, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[(2S)-2-(dipropylamino)propanoyl]-5-methoxy-2,3-dihydroindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-1-ium-4-yl]amino]-6-fluoro-N-methylbenzamide is sourced from PubChem (CID 123696371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).