N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide

C20H31N5O — CID 72867346

IUPACN-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide
SMILESCc1nccc(N[C@H]2CN(CCC(=O)NC3CCCC3)C[C@@H]2C2CC2)n1
InChIInChI=1S/C20H31N5O/c1-14-21-10-8-19(22-14)24-18-13-25(12-17(18)15-6-7-15)11-9-20(26)23-16-4-2-3-5-16/h8,10,15-18H,2-7,9,11-13H2,1H3,(H,23,26)(H,21,22,24)/t17-,18+/m1/s1
InChIKeyAIIYYROUJLKUKV-MSOLQXFVSA-N
MW357.50 g/mol
LogP2.36
Rot. Bonds7

About N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide

N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide (PubChem CID 72867346) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide
PubChem CID72867346
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC NameN-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide
SMILESCc1nccc(N[C@H]2CN(CCC(=O)NC3CCCC3)C[C@@H]2C2CC2)n1
InChIInChI=1S/C20H31N5O/c1-14-21-10-8-19(22-14)24-18-13-25(12-17(18)15-6-7-15)11-9-20(26)23-16-4-2-3-5-16/h8,10,15-18H,2-7,9,11-13H2,1H3,(H,23,26)(H,21,22,24)/t17-,18+/m1/s1
InChIKeyAIIYYROUJLKUKV-MSOLQXFVSA-N
XLogP2.36
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide?
The IUPAC name of N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide (CID 72867346) is N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide?
The canonical SMILES for N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide is Cc1nccc(N[C@H]2CN(CCC(=O)NC3CCCC3)C[C@@H]2C2CC2)n1.
What is the InChIKey of N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide?
The InChIKey is AIIYYROUJLKUKV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H31N5O/c1-14-21-10-8-19(22-14)24-18-13-25(12-17(18)15-6-7-15)11-9-20(26)23-16-4-2-3-5-16/h8,10,15-18H,2-7,9,11-13H2,1H3,(H,23,26)(H,21,22,24)/t17-,18+/m1/s1.
What are the key properties of N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide?
N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide has a molecular weight of 357.50 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[(3S,4R)-3-cyclopropyl-4-[(2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 72867346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).