4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C17H17ClFN7O — CID 165112290

IUPAC4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3cc(F)ccc3Cl)n2)cn1
InChIInChI=1S/C17H17ClFN7O/c1-2-26-9-12(7-23-26)24-17-22-8-13(15(20)27)16(25-17)21-6-10-5-11(19)3-4-14(10)18/h3-5,7-9H,2,6H2,1H3,(H2,20,27)(H2,21,22,24,25)
InChIKeyRLAORTPAWWSRBL-UHFFFAOYSA-N
MW389.82 g/mol
LogP2.94
Rot. Bonds7

About 4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112290) has the molecular formula C17H17ClFN7O and a molecular weight of 389.82 g/mol. Its IUPAC name is 4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID165112290
Molecular FormulaC17H17ClFN7O
Molecular Weight389.82 g/mol
Exact Mass389.12
IUPAC Name4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3cc(F)ccc3Cl)n2)cn1
InChIInChI=1S/C17H17ClFN7O/c1-2-26-9-12(7-23-26)24-17-22-8-13(15(20)27)16(25-17)21-6-10-5-11(19)3-4-14(10)18/h3-5,7-9H,2,6H2,1H3,(H2,20,27)(H2,21,22,24,25)
InChIKeyRLAORTPAWWSRBL-UHFFFAOYSA-N
XLogP2.94
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112290) is 4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(NCc3cc(F)ccc3Cl)n2)cn1.
What is the InChIKey of 4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is RLAORTPAWWSRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN7O/c1-2-26-9-12(7-23-26)24-17-22-8-13(15(20)27)16(25-17)21-6-10-5-11(19)3-4-14(10)18/h3-5,7-9H,2,6H2,1H3,(H2,20,27)(H2,21,22,24,25).
What are the key properties of 4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 389.82 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-5-fluorophenyl)methylamino]-2-[(1-ethylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).