N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide

C18H18N8O — CID 144558044

IUPACN-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C(=O)/N=C(\N)[C@@H]2CCCN2c2ncnc3[nH]cc(C#N)c23)[nH]1
InChIInChI=1S/C18H18N8O/c1-10-4-5-12(24-10)18(27)25-15(20)13-3-2-6-26(13)17-14-11(7-19)8-21-16(14)22-9-23-17/h4-5,8-9,13,24H,2-3,6H2,1H3,(H2,20,25,27)(H,21,22,23)/t13-/m0/s1
InChIKeyJABAZBMJLZEWBP-ZDUSSCGKSA-N
MW362.40 g/mol
LogP1.63
Rot. Bonds3

About N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide

N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide (PubChem CID 144558044) has the molecular formula C18H18N8O and a molecular weight of 362.40 g/mol. Its IUPAC name is N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide
PubChem CID144558044
Molecular FormulaC18H18N8O
Molecular Weight362.40 g/mol
Exact Mass362.16
IUPAC NameN-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide
SMILESCc1ccc(C(=O)/N=C(\N)[C@@H]2CCCN2c2ncnc3[nH]cc(C#N)c23)[nH]1
InChIInChI=1S/C18H18N8O/c1-10-4-5-12(24-10)18(27)25-15(20)13-3-2-6-26(13)17-14-11(7-19)8-21-16(14)22-9-23-17/h4-5,8-9,13,24H,2-3,6H2,1H3,(H2,20,25,27)(H,21,22,23)/t13-/m0/s1
InChIKeyJABAZBMJLZEWBP-ZDUSSCGKSA-N
XLogP1.63
TPSA139.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-piperidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 22484488
4-(3,3-dimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 177211787
1-(3-cyano-2-pyridinyl)pyrrolidine-2-carboxamide
CID 43183688
2-fluoro-3-[4-[(3S)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 72706344
4-[(2S)-2-(5-chloro-3-cyclobutyl-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 118446103
2-(2-acetylpiperidin-1-yl)-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79874356
4-[(2S)-2-[3-(3-chlorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 73051486
4-[(2S)-2-[5-chloro-3-(2-methylpropyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 90064100
1-(6-chloro-5-methylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 63736298
1-[3-cyano-6-(trifluoromethyl)-2-pyridinyl]-N-methylpyrrolidine-2-carboxamide
CID 78965989
4-[2-[5-chloro-3-(cyclopropylmethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 90032780
4-[(2S)-2-[5-chloro-3-(4-fluorophenyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;sulfane
CID 159780642

Frequently Asked Questions

What is the IUPAC name of N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide (CID 144558044) is N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide is Cc1ccc(C(=O)/N=C(\N)[C@@H]2CCCN2c2ncnc3[nH]cc(C#N)c23)[nH]1.
What is the InChIKey of N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide?
The InChIKey is JABAZBMJLZEWBP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N8O/c1-10-4-5-12(24-10)18(27)25-15(20)13-3-2-6-26(13)17-14-11(7-19)8-21-16(14)22-9-23-17/h4-5,8-9,13,24H,2-3,6H2,1H3,(H2,20,25,27)(H,21,22,23)/t13-/m0/s1.
What are the key properties of N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide?
N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide has a molecular weight of 362.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[(2S)-1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]methylidene]-5-methyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 144558044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).