2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide

C21H24ClN5O4 — CID 57402962

IUPAC2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H24ClN5O4/c1-2-24-20(31)13-6-4-3-5-11(13)7-8-14-18(22)26-21(23)27-19(14)25-15-9-12(10-28)16(29)17(15)30/h3-6,12,15-17,28-30H,2,9-10H2,1H3,(H,24,31)(H3,23,25,26,27)/t12-,15-,16-,17+/m1/s1
InChIKeyFMCQNMBCMQNOGQ-YYQUZTFQSA-N
MW445.91 g/mol
LogP0.38
Rot. Bonds5

About 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide

2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide (PubChem CID 57402962) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide.

Molecular Properties

Compound Name2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide
PubChem CID57402962
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Name2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H24ClN5O4/c1-2-24-20(31)13-6-4-3-5-11(13)7-8-14-18(22)26-21(23)27-19(14)25-15-9-12(10-28)16(29)17(15)30/h3-6,12,15-17,28-30H,2,9-10H2,1H3,(H,24,31)(H3,23,25,26,27)/t12-,15-,16-,17+/m1/s1
InChIKeyFMCQNMBCMQNOGQ-YYQUZTFQSA-N
XLogP0.38
TPSA153.62 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 50.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide?
The IUPAC name of 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide (CID 57402962) is 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide.
What is the SMILES notation for 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide?
The canonical SMILES for 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide is CCNC(=O)c1ccccc1C#Cc1c(Cl)nc(N)nc1N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide?
The InChIKey is FMCQNMBCMQNOGQ-YYQUZTFQSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c1-2-24-20(31)13-6-4-3-5-11(13)7-8-14-18(22)26-21(23)27-19(14)25-15-9-12(10-28)16(29)17(15)30/h3-6,12,15-17,28-30H,2,9-10H2,1H3,(H,24,31)(H3,23,25,26,27)/t12-,15-,16-,17+/m1/s1.
What are the key properties of 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide?
2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide has a molecular weight of 445.91 g/mol, XLogP of 0.38, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-amino-4-chloro-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]ethynyl]-N-ethylbenzamide is sourced from PubChem (CID 57402962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).