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

C18H24N6O2 — CID 72878712

IUPAC4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
SMILESN#CC1(C(=O)N2C[C@H](Nc3ccnc(N)n3)[C@@H](C3CC3)C2)CCOCC1
InChIInChI=1S/C18H24N6O2/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)/t13-,14+/m1/s1
InChIKeyCFUWGUZEHKCKNS-KGLIPLIRSA-N
MW356.43 g/mol
LogP1.03
Rot. Bonds4

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

4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile (PubChem CID 72878712) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
PubChem CID72878712
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
SMILESN#CC1(C(=O)N2C[C@H](Nc3ccnc(N)n3)[C@@H](C3CC3)C2)CCOCC1
InChIInChI=1S/C18H24N6O2/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)/t13-,14+/m1/s1
InChIKeyCFUWGUZEHKCKNS-KGLIPLIRSA-N
XLogP1.03
TPSA117.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile (CID 72878712) is 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile is 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?
The InChIKey is CFUWGUZEHKCKNS-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H24N6O2/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)/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?
4-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidine-1-carbonyl]oxane-4-carbonitrile has a molecular weight of 356.43 g/mol, XLogP of 1.03, 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 is sourced from PubChem (CID 72878712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).