5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine

C19H24FN5O — CID 90052152

IUPAC5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCCN
InChIInChI=1S/C19H24FN5O/c1-26-12-6-11-22-18-15(7-3-2-4-10-21)14-23-19(25-18)24-17-9-5-8-16(20)13-17/h5,8-9,13-14H,2,4,6,10-12,21H2,1H3,(H2,22,23,24,25)
InChIKeyYJRNVSVWHIOQBD-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.90
Rot. Bonds9

About 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine

5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine (PubChem CID 90052152) has the molecular formula C19H24FN5O and a molecular weight of 357.43 g/mol. Its IUPAC name is 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
PubChem CID90052152
Molecular FormulaC19H24FN5O
Molecular Weight357.43 g/mol
Exact Mass357.20
IUPAC Name5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine
SMILESCOCCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCCN
InChIInChI=1S/C19H24FN5O/c1-26-12-6-11-22-18-15(7-3-2-4-10-21)14-23-19(25-18)24-17-9-5-8-16(20)13-17/h5,8-9,13-14H,2,4,6,10-12,21H2,1H3,(H2,22,23,24,25)
InChIKeyYJRNVSVWHIOQBD-UHFFFAOYSA-N
XLogP2.90
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine
CID 90052649
5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine
CID 90053452
diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
CID 90052124
(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
CID 90052351
2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90052313
(E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide
CID 156766422
2-N-(3-fluorophenyl)-4-N-(2-methoxyethyl)quinazoline-2,4-diamine
CID 91964242
tert-butyl N-[(2S)-1-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 90052732
2-(3-fluoroanilino)-N-(3-methoxypropyl)pyrimidine-4-carboxamide
CID 109300300
4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 123490766
(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide
CID 90053405
N-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]ethyl]-5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynamide
CID 90053447

Frequently Asked Questions

What is the IUPAC name of 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine (CID 90052152) is 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine is COCCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCCN.
What is the InChIKey of 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
The InChIKey is YJRNVSVWHIOQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O/c1-26-12-6-11-22-18-15(7-3-2-4-10-21)14-23-19(25-18)24-17-9-5-8-16(20)13-17/h5,8-9,13-14H,2,4,6,10-12,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine?
5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine has a molecular weight of 357.43 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-methoxypropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90052152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).