6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine

C27H27F3N10 — CID 89240916

IUPAC6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESC=C(Nc1cnccc1-c1cc(N)nc(C(F)(F)F)n1)c1nc(-c2ccnc(N3CCN(C)CC3)c2)ccc1N
InChIInChI=1S/C27H27F3N10/c1-16(35-22-15-33-7-6-18(22)21-14-23(32)38-26(37-21)27(28,29)30)25-19(31)3-4-20(36-25)17-5-8-34-24(13-17)40-11-9-39(2)10-12-40/h3-8,13-15,35H,1,9-12,31H2,2H3,(H2,32,37,38)
InChIKeyCTUSWQDHYLCWKG-UHFFFAOYSA-N
MW548.58 g/mol
LogP4.01
Rot. Bonds6

About 6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine

6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 89240916) has the molecular formula C27H27F3N10 and a molecular weight of 548.58 g/mol. Its IUPAC name is 6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID89240916
Molecular FormulaC27H27F3N10
Molecular Weight548.58 g/mol
Exact Mass548.24
IUPAC Name6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine
SMILESC=C(Nc1cnccc1-c1cc(N)nc(C(F)(F)F)n1)c1nc(-c2ccnc(N3CCN(C)CC3)c2)ccc1N
InChIInChI=1S/C27H27F3N10/c1-16(35-22-15-33-7-6-18(22)21-14-23(32)38-26(37-21)27(28,29)30)25-19(31)3-4-20(36-25)17-5-8-34-24(13-17)40-11-9-39(2)10-12-40/h3-8,13-15,35H,1,9-12,31H2,2H3,(H2,32,37,38)
InChIKeyCTUSWQDHYLCWKG-UHFFFAOYSA-N
XLogP4.01
TPSA135.00 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.58
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine (CID 89240916) is 6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine is C=C(Nc1cnccc1-c1cc(N)nc(C(F)(F)F)n1)c1nc(-c2ccnc(N3CCN(C)CC3)c2)ccc1N.
What is the InChIKey of 6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is CTUSWQDHYLCWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N10/c1-16(35-22-15-33-7-6-18(22)21-14-23(32)38-26(37-21)27(28,29)30)25-19(31)3-4-20(36-25)17-5-8-34-24(13-17)40-11-9-39(2)10-12-40/h3-8,13-15,35H,1,9-12,31H2,2H3,(H2,32,37,38).
What are the key properties of 6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine?
6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 548.58 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[3-amino-6-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-pyridinyl]ethenylamino]-4-pyridinyl]-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 89240916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).