2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide

C19H30N6O — CID 72937106

IUPAC2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide
SMILESNc1nccc(N[C@H]2CN(CC(=O)NC3CCCCC3)C[C@@H]2C2CC2)n1
InChIInChI=1S/C19H30N6O/c20-19-21-9-8-17(24-19)23-16-11-25(10-15(16)13-6-7-13)12-18(26)22-14-4-2-1-3-5-14/h8-9,13-16H,1-7,10-12H2,(H,22,26)(H3,20,21,23,24)/t15-,16+/m1/s1
InChIKeyIMGVQTJZYZTFCH-CVEARBPZSA-N
MW358.49 g/mol
LogP1.63
Rot. Bonds6

About 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide

2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide (PubChem CID 72937106) has the molecular formula C19H30N6O and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide
PubChem CID72937106
Molecular FormulaC19H30N6O
Molecular Weight358.49 g/mol
Exact Mass358.25
IUPAC Name2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide
SMILESNc1nccc(N[C@H]2CN(CC(=O)NC3CCCCC3)C[C@@H]2C2CC2)n1
InChIInChI=1S/C19H30N6O/c20-19-21-9-8-17(24-19)23-16-11-25(10-15(16)13-6-7-13)12-18(26)22-14-4-2-1-3-5-14/h8-9,13-16H,1-7,10-12H2,(H,22,26)(H3,20,21,23,24)/t15-,16+/m1/s1
InChIKeyIMGVQTJZYZTFCH-CVEARBPZSA-N
XLogP1.63
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide (CID 72937106) is 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide is Nc1nccc(N[C@H]2CN(CC(=O)NC3CCCCC3)C[C@@H]2C2CC2)n1.
What is the InChIKey of 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide?
The InChIKey is IMGVQTJZYZTFCH-CVEARBPZSA-N. The full InChI is InChI=1S/C19H30N6O/c20-19-21-9-8-17(24-19)23-16-11-25(10-15(16)13-6-7-13)12-18(26)22-14-4-2-1-3-5-14/h8-9,13-16H,1-7,10-12H2,(H,22,26)(H3,20,21,23,24)/t15-,16+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide?
2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide has a molecular weight of 358.49 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[(2-aminopyrimidin-4-yl)amino]-4-cyclopropylpyrrolidin-1-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 72937106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).