4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

C14H14FN7 — CID 163280558

IUPAC4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)cn1
InChIInChI=1S/C14H14FN7/c1-22-8-11(6-18-22)20-14-17-7-12(15)13(21-14)19-10-4-2-3-9(16)5-10/h2-8H,16H2,1H3,(H2,17,19,20,21)
InChIKeyJWQVNHJPIAYIDF-UHFFFAOYSA-N
MW299.31 g/mol
LogP2.42
Rot. Bonds4

About 4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine

4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 163280558) has the molecular formula C14H14FN7 and a molecular weight of 299.31 g/mol. Its IUPAC name is 4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
PubChem CID163280558
Molecular FormulaC14H14FN7
Molecular Weight299.31 g/mol
Exact Mass299.13
IUPAC Name4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
SMILESCn1cc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)cn1
InChIInChI=1S/C14H14FN7/c1-22-8-11(6-18-22)20-14-17-7-12(15)13(21-14)19-10-4-2-3-9(16)5-10/h2-8H,16H2,1H3,(H2,17,19,20,21)
InChIKeyJWQVNHJPIAYIDF-UHFFFAOYSA-N
XLogP2.42
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis(3-aminophenyl)-5-fluoropyrimidine-2,4-diamine;hydron
CID 69247498
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
CID 170777288
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-fluoro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 139565423
4-N-(3-aminophenyl)-5-fluoro-2-N-(3-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 22060410
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine
CID 59174590
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
5-fluoro-2-N,4-N-bis(3-methylsulfanylphenyl)pyrimidine-2,4-diamine
CID 1284769
4-N-(5-amino-2-fluorophenyl)-2-N-(1-methylpyrazol-4-yl)-5-(1-methylpyrrolidin-3-yl)pyrimidine-2,4-diamine
CID 163280745
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine
CID 86724329
5-fluoro-2-N,4-N-bis(3-phenylphenyl)pyrimidine-2,4-diamine
CID 66759549
2-fluoro-N-[3-[[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 146424360

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine (CID 163280558) is 4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is Cn1cc(Nc2ncc(F)c(Nc3cccc(N)c3)n2)cn1.
What is the InChIKey of 4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is JWQVNHJPIAYIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN7/c1-22-8-11(6-18-22)20-14-17-7-12(15)13(21-14)19-10-4-2-3-9(16)5-10/h2-8H,16H2,1H3,(H2,17,19,20,21).
What are the key properties of 4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine?
4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 299.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminophenyl)-5-fluoro-2-N-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 163280558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).