3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide

C19H22N6O — CID 167834606

IUPAC3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide
SMILESC[C@@H](CNc1ncc2[nH]cnc2n1)NC(=O)C1CC(c2ccccc2)C1
InChIInChI=1S/C19H22N6O/c1-12(9-20-19-21-10-16-17(25-19)23-11-22-16)24-18(26)15-7-14(8-15)13-5-3-2-4-6-13/h2-6,10-12,14-15H,7-9H2,1H3,(H,24,26)(H2,20,21,22,23,25)/t12-,14?,15?/m0/s1
InChIKeyJAMQFDLLEMDBGA-GRTSSRMGSA-N
MW350.43 g/mol
LogP2.46
Rot. Bonds6

About 3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide

3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide (PubChem CID 167834606) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide
PubChem CID167834606
Molecular FormulaC19H22N6O
Molecular Weight350.43 g/mol
Exact Mass350.19
IUPAC Name3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide
SMILESC[C@@H](CNc1ncc2[nH]cnc2n1)NC(=O)C1CC(c2ccccc2)C1
InChIInChI=1S/C19H22N6O/c1-12(9-20-19-21-10-16-17(25-19)23-11-22-16)24-18(26)15-7-14(8-15)13-5-3-2-4-6-13/h2-6,10-12,14-15H,7-9H2,1H3,(H,24,26)(H2,20,21,22,23,25)/t12-,14?,15?/m0/s1
InChIKeyJAMQFDLLEMDBGA-GRTSSRMGSA-N
XLogP2.46
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide?
The IUPAC name of 3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide (CID 167834606) is 3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide.
What is the SMILES notation for 3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide?
The canonical SMILES for 3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide is C[C@@H](CNc1ncc2[nH]cnc2n1)NC(=O)C1CC(c2ccccc2)C1.
What is the InChIKey of 3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide?
The InChIKey is JAMQFDLLEMDBGA-GRTSSRMGSA-N. The full InChI is InChI=1S/C19H22N6O/c1-12(9-20-19-21-10-16-17(25-19)23-11-22-16)24-18(26)15-7-14(8-15)13-5-3-2-4-6-13/h2-6,10-12,14-15H,7-9H2,1H3,(H,24,26)(H2,20,21,22,23,25)/t12-,14?,15?/m0/s1.
What are the key properties of 3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide?
3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide has a molecular weight of 350.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 167834606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).