2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide

C17H16F3N7O — CID 165112300

IUPAC2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3c(F)ccc(F)c3F)n2)cn1
InChIInChI=1S/C17H16F3N7O/c1-2-27-8-9(5-24-27)25-17-23-7-11(15(21)28)16(26-17)22-6-10-12(18)3-4-13(19)14(10)20/h3-5,7-8H,2,6H2,1H3,(H2,21,28)(H2,22,23,25,26)
InChIKeyFMQJJFMKSBZQNO-UHFFFAOYSA-N
MW391.36 g/mol
LogP2.56
Rot. Bonds7

About 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide

2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide (PubChem CID 165112300) has the molecular formula C17H16F3N7O and a molecular weight of 391.36 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
PubChem CID165112300
Molecular FormulaC17H16F3N7O
Molecular Weight391.36 g/mol
Exact Mass391.14
IUPAC Name2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide
SMILESCCn1cc(Nc2ncc(C(N)=O)c(NCc3c(F)ccc(F)c3F)n2)cn1
InChIInChI=1S/C17H16F3N7O/c1-2-27-8-9(5-24-27)25-17-23-7-11(15(21)28)16(26-17)22-6-10-12(18)3-4-13(19)14(10)20/h3-5,7-8H,2,6H2,1H3,(H2,21,28)(H2,22,23,25,26)
InChIKeyFMQJJFMKSBZQNO-UHFFFAOYSA-N
XLogP2.56
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide (CID 165112300) is 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide is CCn1cc(Nc2ncc(C(N)=O)c(NCc3c(F)ccc(F)c3F)n2)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
The InChIKey is FMQJJFMKSBZQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N7O/c1-2-27-8-9(5-24-27)25-17-23-7-11(15(21)28)16(26-17)22-6-10-12(18)3-4-13(19)14(10)20/h3-5,7-8H,2,6H2,1H3,(H2,21,28)(H2,22,23,25,26).
What are the key properties of 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide?
2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide has a molecular weight of 391.36 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)amino]-4-[(2,3,6-trifluorophenyl)methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 165112300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).