(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide

C29H37N5O2 — CID 44528123

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1
InChIInChI=1S/C29H37N5O2/c1-22-19-27(34-29(32-22)31-21-24-13-7-3-8-14-24)33-26(20-23-11-5-2-6-12-23)28(35)30-17-18-36-25-15-9-4-10-16-25/h2,4-6,9-12,15-16,19,24,26H,3,7-8,13-14,17-18,20-21H2,1H3,(H,30,35)(H2,31,32,33,34)/t26-/m0/s1
InChIKeyKPWLCPAQTMVYCV-SANMLTNESA-N
MW487.65 g/mol
LogP5.00
Rot. Bonds12

About (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide

(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide (PubChem CID 44528123) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
PubChem CID44528123
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1
InChIInChI=1S/C29H37N5O2/c1-22-19-27(34-29(32-22)31-21-24-13-7-3-8-14-24)33-26(20-23-11-5-2-6-12-23)28(35)30-17-18-36-25-15-9-4-10-16-25/h2,4-6,9-12,15-16,19,24,26H,3,7-8,13-14,17-18,20-21H2,1H3,(H,30,35)(H2,31,32,33,34)/t26-/m0/s1
InChIKeyKPWLCPAQTMVYCV-SANMLTNESA-N
XLogP5.00
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 55.00
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)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide (CID 44528123) is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)nc(NCC2CCCCC2)n1.
What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
The InChIKey is KPWLCPAQTMVYCV-SANMLTNESA-N. The full InChI is InChI=1S/C29H37N5O2/c1-22-19-27(34-29(32-22)31-21-24-13-7-3-8-14-24)33-26(20-23-11-5-2-6-12-23)28(35)30-17-18-36-25-15-9-4-10-16-25/h2,4-6,9-12,15-16,19,24,26H,3,7-8,13-14,17-18,20-21H2,1H3,(H,30,35)(H2,31,32,33,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide?
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide has a molecular weight of 487.65 g/mol, XLogP of 5.00, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide is sourced from PubChem (CID 44528123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).