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

C18H21F2N5 — CID 90052649

IUPAC5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine
SMILESNCCCC#Cc1cnc(Nc2cccc(F)c2)nc1NCCCF
InChIInChI=1S/C18H21F2N5/c19-9-5-11-22-17-14(6-2-1-3-10-21)13-23-18(25-17)24-16-8-4-7-15(20)12-16/h4,7-8,12-13H,1,3,5,9-11,21H2,(H2,22,23,24,25)
InChIKeyYANQRTOYFQZDHT-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.22
Rot. Bonds8

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

5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine (PubChem CID 90052649) has the molecular formula C18H21F2N5 and a molecular weight of 345.40 g/mol. Its IUPAC name is 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine
PubChem CID90052649
Molecular FormulaC18H21F2N5
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine
SMILESNCCCC#Cc1cnc(Nc2cccc(F)c2)nc1NCCCF
InChIInChI=1S/C18H21F2N5/c19-9-5-11-22-17-14(6-2-1-3-10-21)13-23-18(25-17)24-16-8-4-7-15(20)12-16/h4,7-8,12-13H,1,3,5,9-11,21H2,(H2,22,23,24,25)
InChIKeyYANQRTOYFQZDHT-UHFFFAOYSA-N
XLogP3.22
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methoxypropyl)pyrimidine-2,4-diamine
CID 90052152
2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
CID 90052313
(2S)-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]piperidine-2-carboxamide
CID 90052351
diethyl 2-[4-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]-2-methylbut-3-yn-2-yl]propanedioate
CID 90052124
(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
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
5-(5-aminopent-1-ynyl)-2-N-(2-methoxy-4-pyridinyl)-4-N-methylpyrimidine-2,4-diamine
CID 90053452
(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
4-(dimethylamino)-N-[(2S)-1-[5-[2-(3-fluoroanilino)-4-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 123466860
4-[[5-(5-aminopent-1-ynyl)-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile;4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzonitrile
CID 158718491
4-[[5-[5-(1,3-dioxoisoindol-2-yl)pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]-2-fluorobenzonitrile
CID 90052772

Frequently Asked Questions

What is the IUPAC name of 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine (CID 90052649) is 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine is NCCCC#Cc1cnc(Nc2cccc(F)c2)nc1NCCCF.
What is the InChIKey of 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine?
The InChIKey is YANQRTOYFQZDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5/c19-9-5-11-22-17-14(6-2-1-3-10-21)13-23-18(25-17)24-16-8-4-7-15(20)12-16/h4,7-8,12-13H,1,3,5,9-11,21H2,(H2,22,23,24,25).
What are the key properties of 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine?
5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine has a molecular weight of 345.40 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-aminopent-1-ynyl)-2-N-(3-fluorophenyl)-4-N-(3-fluoropropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 90052649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).