N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide

C18H21ClN4O — CID 90188754

IUPACN-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide
SMILESCCCCN(CC)C(=O)C1=CC(c2ncnc3[nH]cc(Cl)c23)=CC1
InChIInChI=1S/C18H21ClN4O/c1-3-5-8-23(4-2)18(24)13-7-6-12(9-13)16-15-14(19)10-20-17(15)22-11-21-16/h6,9-11H,3-5,7-8H2,1-2H3,(H,20,21,22)
InChIKeyAQMNYVMBIFLSQD-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.97
Rot. Bonds6

About N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide

N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide (PubChem CID 90188754) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide
PubChem CID90188754
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC NameN-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide
SMILESCCCCN(CC)C(=O)C1=CC(c2ncnc3[nH]cc(Cl)c23)=CC1
InChIInChI=1S/C18H21ClN4O/c1-3-5-8-23(4-2)18(24)13-7-6-12(9-13)16-15-14(19)10-20-17(15)22-11-21-16/h6,9-11H,3-5,7-8H2,1-2H3,(H,20,21,22)
InChIKeyAQMNYVMBIFLSQD-UHFFFAOYSA-N
XLogP3.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide?
The IUPAC name of N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide (CID 90188754) is N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide.
What is the SMILES notation for N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide?
The canonical SMILES for N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide is CCCCN(CC)C(=O)C1=CC(c2ncnc3[nH]cc(Cl)c23)=CC1.
What is the InChIKey of N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide?
The InChIKey is AQMNYVMBIFLSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c1-3-5-8-23(4-2)18(24)13-7-6-12(9-13)16-15-14(19)10-20-17(15)22-11-21-16/h6,9-11H,3-5,7-8H2,1-2H3,(H,20,21,22).
What are the key properties of N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide?
N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide has a molecular weight of 344.85 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-ethylcyclopenta-1,3-diene-1-carboxamide is sourced from PubChem (CID 90188754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).