5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C21H21F4N7 — CID 156768846

IUPAC5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C21H21F4N7/c1-31-7-9-32(10-8-31)16-5-6-18(26-12-16)29-20-27-13-17(22)19(30-20)28-15-4-2-3-14(11-15)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H2,26,27,28,29,30)
InChIKeyVECHFXRWBBRITA-UHFFFAOYSA-N
MW447.44 g/mol
LogP4.27
Rot. Bonds5

About 5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768846) has the molecular formula C21H21F4N7 and a molecular weight of 447.44 g/mol. Its IUPAC name is 5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768846
Molecular FormulaC21H21F4N7
Molecular Weight447.44 g/mol
Exact Mass447.18
IUPAC Name5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C21H21F4N7/c1-31-7-9-32(10-8-31)16-5-6-18(26-12-16)29-20-27-13-17(22)19(30-20)28-15-4-2-3-14(11-15)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H2,26,27,28,29,30)
InChIKeyVECHFXRWBBRITA-UHFFFAOYSA-N
XLogP4.27
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.44
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768846) is 5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CN1CCN(c2ccc(Nc3ncc(F)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1.
What is the InChIKey of 5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is VECHFXRWBBRITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N7/c1-31-7-9-32(10-8-31)16-5-6-18(26-12-16)29-20-27-13-17(22)19(30-20)28-15-4-2-3-14(11-15)21(23,24)25/h2-6,11-13H,7-10H2,1H3,(H2,26,27,28,29,30).
What are the key properties of 5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 447.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).