1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride

C14H19ClN6O — CID 67507087

IUPAC1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#CC1CCCN1C(=O)[C@@H]1C[C@H](Nc2ncccn2)CN1
InChIInChI=1S/C14H18N6O.ClH/c15-8-11-3-1-6-20(11)13(21)12-7-10(9-18-12)19-14-16-4-2-5-17-14;/h2,4-5,10-12,18H,1,3,6-7,9H2,(H,16,17,19);1H/t10-,11?,12-;/m0./s1
InChIKeyAJSNQHUMJHLTPC-FLTGHQHWSA-N
MW322.80 g/mol
LogP0.56
Rot. Bonds3

About 1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride

1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride (PubChem CID 67507087) has the molecular formula C14H19ClN6O and a molecular weight of 322.80 g/mol. Its IUPAC name is 1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride.

Molecular Properties

Compound Name1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
PubChem CID67507087
Molecular FormulaC14H19ClN6O
Molecular Weight322.80 g/mol
Exact Mass322.13
IUPAC Name1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
SMILESCl.N#CC1CCCN1C(=O)[C@@H]1C[C@H](Nc2ncccn2)CN1
InChIInChI=1S/C14H18N6O.ClH/c15-8-11-3-1-6-20(11)13(21)12-7-10(9-18-12)19-14-16-4-2-5-17-14;/h2,4-5,10-12,18H,1,3,6-7,9H2,(H,16,17,19);1H/t10-,11?,12-;/m0./s1
InChIKeyAJSNQHUMJHLTPC-FLTGHQHWSA-N
XLogP0.56
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[4-(cyclohexylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 67506593
1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 67506829
(2S)-1-[(2S,4S)-4-anilinopyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 67506790
N-[5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 67506426
bis(2,2,2-trifluoroacetic acid);(2S)-1-[(2S,4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 10188478
(2S)-1-[(2S,4S)-4-[(4-cyanophenyl)methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506711
2-amino-N-[(3S,5S)-5-(2-cyanopyrrolidine-1-carbonyl)pyrrolidin-3-yl]acetamide
CID 67506586
2-amino-N-[(3S,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetamide
CID 67506583
3-[(3R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzoic acid
CID 87953522
1-[(2R)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91248515
1-[(2S,4S)-4-[(4-cyanophenyl)methyl-methylamino]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;dihydrochloride
CID 67506377
(2S)-1-[4-(1,3-benzodioxol-4-ylmethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953851

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The IUPAC name of 1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride (CID 67507087) is 1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride.
What is the SMILES notation for 1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The canonical SMILES for 1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride is Cl.N#CC1CCCN1C(=O)[C@@H]1C[C@H](Nc2ncccn2)CN1.
What is the InChIKey of 1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
The InChIKey is AJSNQHUMJHLTPC-FLTGHQHWSA-N. The full InChI is InChI=1S/C14H18N6O.ClH/c15-8-11-3-1-6-20(11)13(21)12-7-10(9-18-12)19-14-16-4-2-5-17-14;/h2,4-5,10-12,18H,1,3,6-7,9H2,(H,16,17,19);1H/t10-,11?,12-;/m0./s1.
What are the key properties of 1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride?
1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride has a molecular weight of 322.80 g/mol, XLogP of 0.56, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-(pyrimidin-2-ylamino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride is sourced from PubChem (CID 67507087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).