4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile

C19H27N5O2 — CID 72845862

IUPAC4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
SMILESCc1nccc(N[C@H]2CN(C(=O)C3(C#N)CCOCC3)C[C@@H]2C(C)C)n1
InChIInChI=1S/C19H27N5O2/c1-13(2)15-10-24(18(25)19(12-20)5-8-26-9-6-19)11-16(15)23-17-4-7-21-14(3)22-17/h4,7,13,15-16H,5-6,8-11H2,1-3H3,(H,21,22,23)/t15-,16+/m1/s1
InChIKeyWBUIKMHIFHQDOK-CVEARBPZSA-N
MW357.46 g/mol
LogP2.00
Rot. Bonds4

About 4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile

4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile (PubChem CID 72845862) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
PubChem CID72845862
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile
SMILESCc1nccc(N[C@H]2CN(C(=O)C3(C#N)CCOCC3)C[C@@H]2C(C)C)n1
InChIInChI=1S/C19H27N5O2/c1-13(2)15-10-24(18(25)19(12-20)5-8-26-9-6-19)11-16(15)23-17-4-7-21-14(3)22-17/h4,7,13,15-16H,5-6,8-11H2,1-3H3,(H,21,22,23)/t15-,16+/m1/s1
InChIKeyWBUIKMHIFHQDOK-CVEARBPZSA-N
XLogP2.00
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile (CID 72845862) is 4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile is Cc1nccc(N[C@H]2CN(C(=O)C3(C#N)CCOCC3)C[C@@H]2C(C)C)n1.
What is the InChIKey of 4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile?
The InChIKey is WBUIKMHIFHQDOK-CVEARBPZSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-13(2)15-10-24(18(25)19(12-20)5-8-26-9-6-19)11-16(15)23-17-4-7-21-14(3)22-17/h4,7,13,15-16H,5-6,8-11H2,1-3H3,(H,21,22,23)/t15-,16+/m1/s1.
What are the key properties of 4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile?
4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile has a molecular weight of 357.46 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidine-1-carbonyl]oxane-4-carbonitrile is sourced from PubChem (CID 72845862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).