N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C27H30F3N5OS2 — CID 168889738

IUPACN-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCSc1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3C3CC3)ncc2C(F)(F)F)sc1OC1CC1
InChIInChI=1S/C27H30F3N5OS2/c1-34-9-11-35(12-10-34)17-5-8-21(19(13-17)16-3-4-16)32-26-31-15-20(27(28,29)30)24(33-26)22-14-23(37-2)25(38-22)36-18-6-7-18/h5,8,13-16,18H,3-4,6-7,9-12H2,1-2H3,(H,31,32,33)
InChIKeyLRGBIZXQBDIVQB-UHFFFAOYSA-N
MW561.70 g/mol
LogP6.86
Rot. Bonds8

About N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168889738) has the molecular formula C27H30F3N5OS2 and a molecular weight of 561.70 g/mol. Its IUPAC name is N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168889738
Molecular FormulaC27H30F3N5OS2
Molecular Weight561.70 g/mol
Exact Mass561.18
IUPAC NameN-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCSc1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3C3CC3)ncc2C(F)(F)F)sc1OC1CC1
InChIInChI=1S/C27H30F3N5OS2/c1-34-9-11-35(12-10-34)17-5-8-21(19(13-17)16-3-4-16)32-26-31-15-20(27(28,29)30)24(33-26)22-14-23(37-2)25(38-22)36-18-6-7-18/h5,8,13-16,18H,3-4,6-7,9-12H2,1-2H3,(H,31,32,33)
InChIKeyLRGBIZXQBDIVQB-UHFFFAOYSA-N
XLogP6.86
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.70
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168889738) is N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CSc1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3C3CC3)ncc2C(F)(F)F)sc1OC1CC1.
What is the InChIKey of N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LRGBIZXQBDIVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5OS2/c1-34-9-11-35(12-10-34)17-5-8-21(19(13-17)16-3-4-16)32-26-31-15-20(27(28,29)30)24(33-26)22-14-23(37-2)25(38-22)36-18-6-7-18/h5,8,13-16,18H,3-4,6-7,9-12H2,1-2H3,(H,31,32,33).
What are the key properties of N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 561.70 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168889738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).