4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

C17H17ClFN7O — CID 165112361

IUPAC4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCC(C)n1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C17H17ClFN7O/c1-9(2)26-8-10(6-22-26)23-17-21-7-11(15(20)27)16(25-17)24-14-12(18)4-3-5-13(14)19/h3-9H,1-2H3,(H2,20,27)(H2,21,23,24,25)
InChIKeyMYLMBEZRWOMAON-UHFFFAOYSA-N
MW389.82 g/mol
LogP3.63
Rot. Bonds6

About 4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide

4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 165112361) has the molecular formula C17H17ClFN7O and a molecular weight of 389.82 g/mol. Its IUPAC name is 4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID165112361
Molecular FormulaC17H17ClFN7O
Molecular Weight389.82 g/mol
Exact Mass389.12
IUPAC Name4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide
SMILESCC(C)n1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C17H17ClFN7O/c1-9(2)26-8-10(6-22-26)23-17-21-7-11(15(20)27)16(25-17)24-14-12(18)4-3-5-13(14)19/h3-9H,1-2H3,(H2,20,27)(H2,21,23,24,25)
InChIKeyMYLMBEZRWOMAON-UHFFFAOYSA-N
XLogP3.63
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide (CID 165112361) is 4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is CC(C)n1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1.
What is the InChIKey of 4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is MYLMBEZRWOMAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN7O/c1-9(2)26-8-10(6-22-26)23-17-21-7-11(15(20)27)16(25-17)24-14-12(18)4-3-5-13(14)19/h3-9H,1-2H3,(H2,20,27)(H2,21,23,24,25).
What are the key properties of 4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide?
4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 389.82 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluoroanilino)-2-[(1-propan-2-ylpyrazol-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).