2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide

C22H22FN5O — CID 109336754

IUPAC2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCCC3)cc2)nc(Nc2ccccc2F)n1
InChIInChI=1S/C22H22FN5O/c1-15-14-20(27-22(24-15)26-19-7-3-2-6-18(19)23)21(29)25-16-8-10-17(11-9-16)28-12-4-5-13-28/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyWDTRMEWVQQDJDP-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.52
Rot. Bonds5

About 2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide

2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide (PubChem CID 109336754) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
PubChem CID109336754
Molecular FormulaC22H22FN5O
Molecular Weight391.45 g/mol
Exact Mass391.18
IUPAC Name2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(N3CCCC3)cc2)nc(Nc2ccccc2F)n1
InChIInChI=1S/C22H22FN5O/c1-15-14-20(27-22(24-15)26-19-7-3-2-6-18(19)23)21(29)25-16-8-10-17(11-9-16)28-12-4-5-13-28/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,29)(H,24,26,27)
InChIKeyWDTRMEWVQQDJDP-UHFFFAOYSA-N
XLogP4.52
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(4-methylanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109335106
N-(2,6-difluorophenyl)-2-(2-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336774
N-(4-ethoxyphenyl)-2-(2-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336735
2-(2,6-dichloroanilino)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336824
2-anilino-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334548
2-(2-methoxyethylamino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide
CID 109323629
6-methyl-N-(4-piperidin-1-ylphenyl)-2-(prop-2-enylamino)pyrimidine-4-carboxamide
CID 109320184
2-(azepan-1-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109334370
N-(2-tert-butylphenyl)-2-(2-fluoroanilino)-6-methylpyrimidine-4-carboxamide
CID 109336679
2-(2-fluoroanilino)-N-(2-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109336731
N-(2-fluorophenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109336791
2-(4-acetylanilino)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109336804

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide (CID 109336754) is 2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide is Cc1cc(C(=O)Nc2ccc(N3CCCC3)cc2)nc(Nc2ccccc2F)n1.
What is the InChIKey of 2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
The InChIKey is WDTRMEWVQQDJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c1-15-14-20(27-22(24-15)26-19-7-3-2-6-18(19)23)21(29)25-16-8-10-17(11-9-16)28-12-4-5-13-28/h2-3,6-11,14H,4-5,12-13H2,1H3,(H,25,29)(H,24,26,27).
What are the key properties of 2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide?
2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoroanilino)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109336754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).