5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

C21H25F2N7 — CID 155538357

IUPAC5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCC(C)n1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3F)ncc2F)cn1
InChIInChI=1S/C21H25F2N7/c1-14(2)30-13-15(11-25-30)20-18(23)12-24-21(27-20)26-19-5-4-16(10-17(19)22)29-8-6-28(3)7-9-29/h4-5,10-14H,6-9H2,1-3H3,(H,24,26,27)
InChIKeyFFGZXYAKZXWEKL-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.69
Rot. Bonds5

About 5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine

5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (PubChem CID 155538357) has the molecular formula C21H25F2N7 and a molecular weight of 413.48 g/mol. Its IUPAC name is 5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
PubChem CID155538357
Molecular FormulaC21H25F2N7
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine
SMILESCC(C)n1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3F)ncc2F)cn1
InChIInChI=1S/C21H25F2N7/c1-14(2)30-13-15(11-25-30)20-18(23)12-24-21(27-20)26-19-5-4-16(10-17(19)22)29-8-6-28(3)7-9-29/h4-5,10-14H,6-9H2,1-3H3,(H,24,26,27)
InChIKeyFFGZXYAKZXWEKL-UHFFFAOYSA-N
XLogP3.69
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N2-((1S)-1-(4-Fluorophenyl)ethyl)-4-(1-methyl-1H-pyrazol-4-yl)-N6-2-pyrazinyl-2,6-pyridinediamine
CID 46866319
SB-220025
CID 5164
compound 18e (PMID: 31670517)
CID 139600335
SB-242235
CID 9863367
Khk-IN-3
CID 155385439
Pyrazolo[1,5-b]pyridazine deriv. 35
CID 6539377
Pyrazolo[1,5-b]pyridazine deriv. 37
CID 6539379
N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-2-(2,6-difluorophenyl)imidazo[1,5-b]pyridazin-7-amine
CID 70984064
5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146680833
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146681117
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
Sutidiazine
CID 92045019

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine (CID 155538357) is 5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is CC(C)n1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3F)ncc2F)cn1.
What is the InChIKey of 5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
The InChIKey is FFGZXYAKZXWEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7/c1-14(2)30-13-15(11-25-30)20-18(23)12-24-21(27-20)26-19-5-4-16(10-17(19)22)29-8-6-28(3)7-9-29/h4-5,10-14H,6-9H2,1-3H3,(H,24,26,27).
What are the key properties of 5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine?
5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine has a molecular weight of 413.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 155538357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).