(1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide

C29H34N6O3 — CID 167462144

IUPAC(1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](C(=O)NCCNCCc2cccc(Oc3ccccc3)c2)[C@@H](O)C1
InChIInChI=1S/C29H34N6O3/c1-30-27-24-11-15-35(28(24)34-19-33-27)21-17-25(26(36)18-21)29(37)32-14-13-31-12-10-20-6-5-9-23(16-20)38-22-7-3-2-4-8-22/h2-9,11,15-16,19,21,25-26,31,36H,10,12-14,17-18H2,1H3,(H,32,37)(H,30,33,34)/t21-,25+,26+/m1/s1
InChIKeyDSUWCSCCZRPQRI-NYMACZPPSA-N
MW514.63 g/mol
LogP3.53
Rot. Bonds11

About (1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide

(1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide (PubChem CID 167462144) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is (1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide
PubChem CID167462144
Molecular FormulaC29H34N6O3
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Name(1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](C(=O)NCCNCCc2cccc(Oc3ccccc3)c2)[C@@H](O)C1
InChIInChI=1S/C29H34N6O3/c1-30-27-24-11-15-35(28(24)34-19-33-27)21-17-25(26(36)18-21)29(37)32-14-13-31-12-10-20-6-5-9-23(16-20)38-22-7-3-2-4-8-22/h2-9,11,15-16,19,21,25-26,31,36H,10,12-14,17-18H2,1H3,(H,32,37)(H,30,33,34)/t21-,25+,26+/m1/s1
InChIKeyDSUWCSCCZRPQRI-NYMACZPPSA-N
XLogP3.53
TPSA113.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide with MolForge

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Related Compounds

N'-(cyclopropylmethyl)-N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenoxyphenyl)ethyl]propane-1,3-diamine
CID 167462060
N'-[[3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]methyl]-N-[2-(3-phenylsulfanylphenyl)ethyl]propane-1,3-diamine
CID 167460586
(1R,2S,3R,5R)-3-[5-bromo-4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[[3-[2-(3-phenoxyphenyl)ethylamino]propylamino]methyl]cyclopentane-1,2-diol
CID 167461630
7-cyclopropyl-N-methyl-N-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-4-carboxamide
CID 167986413
(1S,6R)-6-amino-N-[(3-phenoxyphenyl)methyl]cyclohex-3-ene-1-carboxamide
CID 167936736
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 176778134
N-[2-[2-(3-methoxyphenyl)ethylamino]ethyl]acetamide
CID 107852146
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
2-N-butyl-1-N-[2-(3-methoxyphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109131252
2-[(4R)-1,3-dimethyl-2,5-dioxoimidazolidin-4-yl]-N-[2-(3-phenoxyphenyl)ethyl]acetamide
CID 97156727
1-N-(4-tert-butylphenyl)-2-N-[2-(3-methoxyphenyl)ethyl]cyclopropane-1,2-dicarboxamide
CID 109137929
(2S,4S)-2-methyl-N-[2-(3-phenylmethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 120640817

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide?
The IUPAC name of (1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide (CID 167462144) is (1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide is CNc1ncnc2c1ccn2[C@@H]1C[C@H](C(=O)NCCNCCc2cccc(Oc3ccccc3)c2)[C@@H](O)C1.
What is the InChIKey of (1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide?
The InChIKey is DSUWCSCCZRPQRI-NYMACZPPSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-30-27-24-11-15-35(28(24)34-19-33-27)21-17-25(26(36)18-21)29(37)32-14-13-31-12-10-20-6-5-9-23(16-20)38-22-7-3-2-4-8-22/h2-9,11,15-16,19,21,25-26,31,36H,10,12-14,17-18H2,1H3,(H,32,37)(H,30,33,34)/t21-,25+,26+/m1/s1.
What are the key properties of (1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide?
(1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide has a molecular weight of 514.63 g/mol, XLogP of 3.53, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R)-2-hydroxy-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-N-[2-[2-(3-phenoxyphenyl)ethylamino]ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 167462144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).