4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid

C22H25FN4O2 — CID 118145528

IUPAC4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1
InChIInChI=1S/C22H25FN4O2/c23-20(17-10-24-12-25-11-17)26-19-6-16(21(28)29)1-2-18(19)27-22-7-13-3-14(8-22)5-15(4-13)9-22/h1-2,6,10-15,20,26-27H,3-5,7-9H2,(H,28,29)
InChIKeyIBXBCXCDUFQOMT-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.64
Rot. Bonds6

About 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid

4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid (PubChem CID 118145528) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid
PubChem CID118145528
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1
InChIInChI=1S/C22H25FN4O2/c23-20(17-10-24-12-25-11-17)26-19-6-16(21(28)29)1-2-18(19)27-22-7-13-3-14(8-22)5-15(4-13)9-22/h1-2,6,10-15,20,26-27H,3-5,7-9H2,(H,28,29)
InChIKeyIBXBCXCDUFQOMT-UHFFFAOYSA-N
XLogP4.64
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963
4-[[5-Fluoro-4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155510791
(Z)-tert-Butyl 4-(adamantan-1-ylamino)-3-((pyrimidin-5-ylmethylene)amino)benzoate
CID 91801200
4-((Pyrimidin-2-yl)amino)benzoic acid
CID 26343175
Bisanilinopyrimidine inhibitor, 3
CID 91899096
4-[[4-[(3-Hydroxy-1-adamantyl)amino]-5-nitropyrimidin-2-yl]amino]benzoic acid
CID 25167905
4-[[4-Anilino-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoic acid
CID 44448362
4-[(4-Anilino-5-pyridin-4-ylpyrimidin-2-yl)amino]benzoic acid
CID 44448395

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid?
The IUPAC name of 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid (CID 118145528) is 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid?
The canonical SMILES for 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid is O=C(O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(F)c2cncnc2)c1.
What is the InChIKey of 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid?
The InChIKey is IBXBCXCDUFQOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c23-20(17-10-24-12-25-11-17)26-19-6-16(21(28)29)1-2-18(19)27-22-7-13-3-14(8-22)5-15(4-13)9-22/h1-2,6,10-15,20,26-27H,3-5,7-9H2,(H,28,29).
What are the key properties of 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid?
4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid has a molecular weight of 396.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantylamino)-3-[[fluoro(pyrimidin-5-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 118145528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).