[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone

C20H30N4O2 — CID 72845102

IUPAC[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
SMILESO=C(c1cnc(C2CC2)nc1)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C20H30N4O2/c25-14-18-13-24(12-17(18)11-23-7-3-1-2-4-8-23)20(26)16-9-21-19(22-10-16)15-5-6-15/h9-10,15,17-18,25H,1-8,11-14H2/t17-,18-/m1/s1
InChIKeyRYHNQPYZEVMGEJ-QZTJIDSGSA-N
MW358.49 g/mol
LogP1.91
Rot. Bonds5

About [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone

[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone (PubChem CID 72845102) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
PubChem CID72845102
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
SMILESO=C(c1cnc(C2CC2)nc1)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1
InChIInChI=1S/C20H30N4O2/c25-14-18-13-24(12-17(18)11-23-7-3-1-2-4-8-23)20(26)16-9-21-19(22-10-16)15-5-6-15/h9-10,15,17-18,25H,1-8,11-14H2/t17-,18-/m1/s1
InChIKeyRYHNQPYZEVMGEJ-QZTJIDSGSA-N
XLogP1.91
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone (CID 72845102) is [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone is O=C(c1cnc(C2CC2)nc1)N1C[C@@H](CN2CCCCCC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
The InChIKey is RYHNQPYZEVMGEJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30N4O2/c25-14-18-13-24(12-17(18)11-23-7-3-1-2-4-8-23)20(26)16-9-21-19(22-10-16)15-5-6-15/h9-10,15,17-18,25H,1-8,11-14H2/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone?
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone has a molecular weight of 358.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone is sourced from PubChem (CID 72845102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).