[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone

C23H22N4O2 — CID 144770047

IUPAC[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone
SMILESO=C(c1ccn(C#Cc2ccccc2)c1)c1cncnc1NC1CCC(CO)C1
InChIInChI=1S/C23H22N4O2/c28-15-18-6-7-20(12-18)26-23-21(13-24-16-25-23)22(29)19-9-11-27(14-19)10-8-17-4-2-1-3-5-17/h1-5,9,11,13-14,16,18,20,28H,6-7,12,15H2,(H,24,25,26)
InChIKeyPDDLSXRIBKUIQR-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.94
Rot. Bonds5

About [4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone

[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone (PubChem CID 144770047) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is [4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone.

Molecular Properties

Compound Name[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone
PubChem CID144770047
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone
SMILESO=C(c1ccn(C#Cc2ccccc2)c1)c1cncnc1NC1CCC(CO)C1
InChIInChI=1S/C23H22N4O2/c28-15-18-6-7-20(12-18)26-23-21(13-24-16-25-23)22(29)19-9-11-27(14-19)10-8-17-4-2-1-3-5-17/h1-5,9,11,13-14,16,18,20,28H,6-7,12,15H2,(H,24,25,26)
InChIKeyPDDLSXRIBKUIQR-UHFFFAOYSA-N
XLogP2.94
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-(1H-pyrrol-3-yl)methanone
CID 144769913
[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-(5-phenylsulfanylfuran-2-yl)methanone
CID 144991368
[4-[[3-[[amino(methyl)amino]sulfanylperoxymethyl]cyclopentyl]amino]pyrimidin-5-yl]-(1-benzylpyrrol-3-yl)methanone
CID 144769938
[3-[[5-(1-benzylpyrazole-3-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 123309034
[(1R,3S)-3-[[5-(5-benzylthiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354224
[4-[[3-(aminosulfanyloxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]methanone
CID 144991352
[3-[(2-amino-5-pyridin-2-ylpyrimidin-4-yl)amino]cyclopentyl]methanol
CID 155582673
[(1R,3S)-3-[[2-amino-6-chloro-5-(2-pyridin-3-ylethynyl)pyrimidin-4-yl]amino]cyclopentyl]methanol
CID 88566282
[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone
CID 140753724
4-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-ylamino)pyrimidine-5-carboxylic acid
CID 114214557
[(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354307
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone?
The IUPAC name of [4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone (CID 144770047) is [4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone.
What is the SMILES notation for [4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone?
The canonical SMILES for [4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone is O=C(c1ccn(C#Cc2ccccc2)c1)c1cncnc1NC1CCC(CO)C1.
What is the InChIKey of [4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone?
The InChIKey is PDDLSXRIBKUIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c28-15-18-6-7-20(12-18)26-23-21(13-24-16-25-23)22(29)19-9-11-27(14-19)10-8-17-4-2-1-3-5-17/h1-5,9,11,13-14,16,18,20,28H,6-7,12,15H2,(H,24,25,26).
What are the key properties of [4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone?
[4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone has a molecular weight of 386.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]-[1-(2-phenylethynyl)pyrrol-3-yl]methanone is sourced from PubChem (CID 144770047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).