(2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide

C27H33N5O2 — CID 44527786

IUPAC(2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCOc2ccccc2)n1
InChIInChI=1S/C27H33N5O2/c1-20-18-25(32-27(29-20)28-16-17-34-23-14-6-3-7-15-23)31-24(19-21-10-4-2-5-11-21)26(33)30-22-12-8-9-13-22/h2-7,10-11,14-15,18,22,24H,8-9,12-13,16-17,19H2,1H3,(H,30,33)(H2,28,29,31,32)/t24-/m0/s1
InChIKeyKTEOHUWYWDIOBE-DEOSSOPVSA-N
MW459.59 g/mol
LogP4.36
Rot. Bonds11

About (2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide

(2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide (PubChem CID 44527786) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide
PubChem CID44527786
Molecular FormulaC27H33N5O2
Molecular Weight459.59 g/mol
Exact Mass459.26
IUPAC Name(2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCOc2ccccc2)n1
InChIInChI=1S/C27H33N5O2/c1-20-18-25(32-27(29-20)28-16-17-34-23-14-6-3-7-15-23)31-24(19-21-10-4-2-5-11-21)26(33)30-22-12-8-9-13-22/h2-7,10-11,14-15,18,22,24H,8-9,12-13,16-17,19H2,1H3,(H,30,33)(H2,28,29,31,32)/t24-/m0/s1
InChIKeyKTEOHUWYWDIOBE-DEOSSOPVSA-N
XLogP4.36
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide (CID 44527786) is (2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NC2CCCC2)nc(NCCOc2ccccc2)n1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide?
The InChIKey is KTEOHUWYWDIOBE-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-20-18-25(32-27(29-20)28-16-17-34-23-14-6-3-7-15-23)31-24(19-21-10-4-2-5-11-21)26(33)30-22-12-8-9-13-22/h2-7,10-11,14-15,18,22,24H,8-9,12-13,16-17,19H2,1H3,(H,30,33)(H2,28,29,31,32)/t24-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide?
(2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide has a molecular weight of 459.59 g/mol, XLogP of 4.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide is sourced from PubChem (CID 44527786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).