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

C24H25FN8O3 — CID 90655486

IUPACN-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCn1c(CN2C(=O)CN(c3ccc(F)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIInChI=1S/C24H25FN8O3/c1-31-19(13-33-20(34)14-32(24(33)36)18-7-5-16(25)6-8-18)10-15-12-28-21(30-22(15)31)23(35)29-17(11-27)4-2-3-9-26/h5-8,10,12,17H,2-4,9,13-14,26H2,1H3,(H,29,35)/t17-/m0/s1
InChIKeyWTOFIEIGFUSGDJ-KRWDZBQOSA-N
MW492.52 g/mol
LogP1.83
Rot. Bonds9

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

N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 90655486) has the molecular formula C24H25FN8O3 and a molecular weight of 492.52 g/mol. Its IUPAC name is N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide
PubChem CID90655486
Molecular FormulaC24H25FN8O3
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC NameN-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide
SMILESCn1c(CN2C(=O)CN(c3ccc(F)cc3)C2=O)cc2cnc(C(=O)N[C@H](C#N)CCCCN)nc21
InChIInChI=1S/C24H25FN8O3/c1-31-19(13-33-20(34)14-32(24(33)36)18-7-5-16(25)6-8-18)10-15-12-28-21(30-22(15)31)23(35)29-17(11-27)4-2-3-9-26/h5-8,10,12,17H,2-4,9,13-14,26H2,1H3,(H,29,35)/t17-/m0/s1
InChIKeyWTOFIEIGFUSGDJ-KRWDZBQOSA-N
XLogP1.83
TPSA150.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-2,5-dioxoimidazolidin-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)-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 90655486) is N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-2,5-dioxoimidazolidin-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)-2,5-dioxoimidazolidin-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)-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide is Cn1c(CN2C(=O)CN(c3ccc(F)cc3)C2=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)-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
The InChIKey is WTOFIEIGFUSGDJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25FN8O3/c1-31-19(13-33-20(34)14-32(24(33)36)18-7-5-16(25)6-8-18)10-15-12-28-21(30-22(15)31)23(35)29-17(11-27)4-2-3-9-26/h5-8,10,12,17H,2-4,9,13-14,26H2,1H3,(H,29,35)/t17-/m0/s1.
What are the key properties of N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide?
N-[(1S)-5-amino-1-cyanopentyl]-6-[[3-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 492.52 g/mol, XLogP of 1.83, 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)-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 90655486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).