N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide

C24H27FN8O2 — CID 90655504

IUPACN-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCn1c(CN2CN(c3ccc(F)cc3)CC2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIInChI=1S/C24H27FN8O2/c1-31-20(13-33-15-32(14-21(33)34)19-7-5-17(25)6-8-19)10-16-12-28-22(30-23(16)31)24(35)29-18(11-27)4-2-3-9-26/h5-8,10,12,18H,2-4,9,13-15,26H2,1H3,(H,29,35)/t18-/m0/s1
InChIKeyKAPYHIMZCZSZKR-SFHVURJKSA-N
MW478.53 g/mol
LogP1.66
Rot. Bonds9

About N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide

N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 90655504) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID90655504
Molecular FormulaC24H27FN8O2
Molecular Weight478.53 g/mol
Exact Mass478.22
IUPAC NameN-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCn1c(CN2CN(c3ccc(F)cc3)CC2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIInChI=1S/C24H27FN8O2/c1-31-20(13-33-15-32(14-21(33)34)19-7-5-17(25)6-8-19)10-16-12-28-22(30-23(16)31)24(35)29-18(11-27)4-2-3-9-26/h5-8,10,12,18H,2-4,9,13-15,26H2,1H3,(H,29,35)/t18-/m0/s1
InChIKeyKAPYHIMZCZSZKR-SFHVURJKSA-N
XLogP1.66
TPSA133.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide with MolForge

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Related Compounds

3-[(3r)-3-(Imidazo[4,5-D]pyrrolo[2,3-B]pyridin-1(6h)-Yl)piperidin-1-Yl]-3-Oxopropanenitrile
CID 53341457
7-(2,2-dimethyl-propyl)-6-(1,3-dioxo-2,8-diaza-spiro[4.5]dec-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10046162
7-(2,2-dimethyl-propyl)-6-(3-methyl-2,4-dioxo-1,3,8-triaza-spiro[4.5]dec-8-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 10272927
7-(2,2-dimethyl-propyl)-6-(2,4-dioxo-3-propyl-1,3,8-triaza-spiro[4,5]dec-8-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 17968209
7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25053851
7-(2,2-dimethyl-propyl)-6-(2,4-dioxo-8-propyl-1,3,8-triaza-spiro[4.5]dec-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile
CID 25053852
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
N-(4-((2-cyano-7-neopentyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methyl)phenyl)acetamide
CID 44444217
2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-9-[(1R)-1-phenylethyl]-7H-purin-8-one
CID 54754557
N-(2-Cyanoethyl)-2-(1-((1r,4r)-4-(cyanomethyl)cyclohexyl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)acetamide
CID 134611545
N-(2-Cyano-2-methylpropyl)-2-(1-((1r,4r)-4-(cyanomethyl)cyclohexyl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridin-2-yl)acetamide
CID 134611580
2-[3-[4-(cyanomethyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-N-[1-(2-methylpropyl)piperidin-4-yl]acetamide
CID 135142442

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The IUPAC name of N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 90655504) is N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide is Cn1c(CN2CN(c3ccc(F)cc3)CC2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21.
What is the InChIKey of N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is KAPYHIMZCZSZKR-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-31-20(13-33-15-32(14-21(33)34)19-7-5-17(25)6-8-19)10-16-12-28-22(30-23(16)31)24(35)29-18(11-27)4-2-3-9-26/h5-8,10,12,18H,2-4,9,13-15,26H2,1H3,(H,29,35)/t18-/m0/s1.
What are the key properties of N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 478.53 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-5-oxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 90655504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).