2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide

C19H22FN7O2 — CID 165112376

IUPAC2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1cccc(F)c1Nc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C19H22FN7O2/c1-19(2,3)27-10-11(8-23-27)24-18-22-9-12(16(21)28)17(26-18)25-15-13(20)6-5-7-14(15)29-4/h5-10H,1-4H3,(H2,21,28)(H2,22,24,25,26)
InChIKeyDOEDDSCYKQTWDA-UHFFFAOYSA-N
MW399.43 g/mol
LogP3.16
Rot. Bonds6

About 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide

2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide (PubChem CID 165112376) has the molecular formula C19H22FN7O2 and a molecular weight of 399.43 g/mol. Its IUPAC name is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide
PubChem CID165112376
Molecular FormulaC19H22FN7O2
Molecular Weight399.43 g/mol
Exact Mass399.18
IUPAC Name2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide
SMILESCOc1cccc(F)c1Nc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O
InChIInChI=1S/C19H22FN7O2/c1-19(2,3)27-10-11(8-23-27)24-18-22-9-12(16(21)28)17(26-18)25-15-13(20)6-5-7-14(15)29-4/h5-10H,1-4H3,(H2,21,28)(H2,22,24,25,26)
InChIKeyDOEDDSCYKQTWDA-UHFFFAOYSA-N
XLogP3.16
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide (CID 165112376) is 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide is COc1cccc(F)c1Nc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O.
What is the InChIKey of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide?
The InChIKey is DOEDDSCYKQTWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O2/c1-19(2,3)27-10-11(8-23-27)24-18-22-9-12(16(21)28)17(26-18)25-15-13(20)6-5-7-14(15)29-4/h5-10H,1-4H3,(H2,21,28)(H2,22,24,25,26).
What are the key properties of 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide?
2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide has a molecular weight of 399.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-tert-butylpyrazol-4-yl)amino]-4-(2-fluoro-6-methoxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 165112376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).