5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C20H25F2N9 — CID 25103284

IUPAC5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(C)CC3)n2)n[nH]1
InChIInChI=1S/C20H25F2N9/c1-12-10-16(29-28-12)25-20-26-18(24-13(2)15-5-4-14(21)11-23-15)17(22)19(27-20)31-8-6-30(3)7-9-31/h4-5,10-11,13H,6-9H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1
InChIKeyLIBIKEQDGUDLLZ-ZDUSSCGKSA-N
MW429.48 g/mol
LogP2.85
Rot. Bonds6

About 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 25103284) has the molecular formula C20H25F2N9 and a molecular weight of 429.48 g/mol. Its IUPAC name is 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID25103284
Molecular FormulaC20H25F2N9
Molecular Weight429.48 g/mol
Exact Mass429.22
IUPAC Name5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(C)CC3)n2)n[nH]1
InChIInChI=1S/C20H25F2N9/c1-12-10-16(29-28-12)25-20-26-18(24-13(2)15-5-4-14(21)11-23-15)17(22)19(27-20)31-8-6-30(3)7-9-31/h4-5,10-11,13H,6-9H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1
InChIKeyLIBIKEQDGUDLLZ-ZDUSSCGKSA-N
XLogP2.85
TPSA97.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
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N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(4-(dimethylamino)piperidin-1-yl)pyridin-2-yl)pyrimidin-2-amine
CID 49765254
Sutidiazine
CID 92045019
CID 138105936
CID 138105936
5-bromo-N4-(3-cyclopropyl-1H-pyrazol-5-yl)-N2-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 11212221
2-(4-methylpiperazin-1-yl)-N-[6-(1H-pyrazol-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]acetamide
CID 24768411
N-[6-(3,5-dimethyl-1H-pyrazol-1-yl)-2-(pyridin-2-yl)pyrimidin-4-yl]-2-(4-methylpiperazin-1-yl)acetamide
CID 24768412
3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine
CID 44159834
4-[5-Chloro-3-(1-Methylethyl)-1h-Pyrazol-4-Yl]-N-(5-Piperazin-1-Ylpyridin-2-Yl)pyrimidin-2-Amine
CID 49800100
5-Bromo-N~4~-(3-Methyl-1h-Pyrazol-5-Yl)-N~2~-[2-(Pyridin-3-Yl)ethyl]pyrimidine-2,4-Diamine
CID 56973548

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 25103284) is 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(C)CC3)n2)n[nH]1.
What is the InChIKey of 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is LIBIKEQDGUDLLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25F2N9/c1-12-10-16(29-28-12)25-20-26-18(24-13(2)15-5-4-14(21)11-23-15)17(22)19(27-20)31-8-6-30(3)7-9-31/h4-5,10-11,13H,6-9H2,1-3H3,(H3,24,25,26,27,28,29)/t13-/m0/s1.
What are the key properties of 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 429.48 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-6-(4-methylpiperazin-1-yl)-2-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 25103284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).