4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride

C18H25ClN6O2 — CID 154897908

IUPAC4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride
SMILESCl.N#CC1(C(=O)N2C[C@H](Nc3ccnc(N)n3)[C@@H](C3CC3)C2)CCOCC1
InChIInChI=1S/C18H24N6O2.ClH/c19-11-18(4-7-26-8-5-18)16(25)24-9-13(12-1-2-12)14(10-24)22-15-3-6-21-17(20)23-15;/h3,6,12-14H,1-2,4-5,7-10H2,(H3,20,21,22,23);1H/t13-,14+;/m1./s1
InChIKeyHWSWDRHHCAVNJW-DFQHDRSWSA-N
MW392.89 g/mol
LogP1.45
Rot. Bonds4

About 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride

4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride (PubChem CID 154897908) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride
PubChem CID154897908
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride
SMILESCl.N#CC1(C(=O)N2C[C@H](Nc3ccnc(N)n3)[C@@H](C3CC3)C2)CCOCC1
InChIInChI=1S/C18H24N6O2.ClH/c19-11-18(4-7-26-8-5-18)16(25)24-9-13(12-1-2-12)14(10-24)22-15-3-6-21-17(20)23-15;/h3,6,12-14H,1-2,4-5,7-10H2,(H3,20,21,22,23);1H/t13-,14+;/m1./s1
InChIKeyHWSWDRHHCAVNJW-DFQHDRSWSA-N
XLogP1.45
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride with MolForge

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Related Compounds

(3R,4R)-1-(4-cyanooxane-4-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978573
4-N-(oxan-4-yl)pyrimidine-2,4-diamine
CID 80790022
1-(3-azabicyclo[3.2.0]heptane-3-carbonyl)cyclopropane-1-carbonitrile
CID 164651159
1-[3-[4-(cyclobutylamino)pyrimidin-2-yl]morpholine-4-carbonyl]cyclopentane-1-carbonitrile
CID 131687139
N-[(3S,4R)-1-benzyl-4-cyclopropylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
CID 133121305
1-[4-[(3R,4S)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]piperidin-1-yl]ethanone
CID 133122660
4-(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carbonyl)oxane-4-carbonitrile
CID 82863444
4-(4-cyclopentylpiperazine-1-carbonyl)oxane-4-carbonitrile
CID 62368811
4-[4-[(3-methyl-2-pyridinyl)methyl]piperazine-1-carbonyl]oxane-4-carbonitrile
CID 118794688
4-[3-(difluoromethoxy)azetidine-1-carbonyl]oxane-4-carbonitrile
CID 154735285
1-[(2S)-2-[2-(dimethylamino)pyrimidin-4-yl]morpholine-4-carbonyl]cyclohexane-1-carbonitrile
CID 129478741
1-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)cyclopropane-1-carbonitrile
CID 80592362

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride?
The IUPAC name of 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride (CID 154897908) is 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride.
What is the SMILES notation for 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride?
The canonical SMILES for 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride is Cl.N#CC1(C(=O)N2C[C@H](Nc3ccnc(N)n3)[C@@H](C3CC3)C2)CCOCC1.
What is the InChIKey of 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride?
The InChIKey is HWSWDRHHCAVNJW-DFQHDRSWSA-N. The full InChI is InChI=1S/C18H24N6O2.ClH/c19-11-18(4-7-26-8-5-18)16(25)24-9-13(12-1-2-12)14(10-24)22-15-3-6-21-17(20)23-15;/h3,6,12-14H,1-2,4-5,7-10H2,(H3,20,21,22,23);1H/t13-,14+;/m1./s1.
What are the key properties of 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride?
4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride has a molecular weight of 392.89 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile;hydrochloride is sourced from PubChem (CID 154897908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).