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

C27H30F3N5O2S2 — CID 170182934

IUPACN-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)c(OC5CC5)s4)n3)c(C3CC3)c2)CC1
InChIInChI=1S/C27H30F3N5O2S2/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(39(2)36)25(38-22)37-18-6-7-18/h5,8,13-16,18H,3-4,6-7,9-12H2,1-2H3,(H,31,32,33)
InChIKeyMZBDYRJEYGDPRK-UHFFFAOYSA-N
MW577.70 g/mol
LogP5.88
Rot. Bonds8

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

N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170182934) has the molecular formula C27H30F3N5O2S2 and a molecular weight of 577.70 g/mol. Its IUPAC name is N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170182934
Molecular FormulaC27H30F3N5O2S2
Molecular Weight577.70 g/mol
Exact Mass577.18
IUPAC NameN-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)c(OC5CC5)s4)n3)c(C3CC3)c2)CC1
InChIInChI=1S/C27H30F3N5O2S2/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(39(2)36)25(38-22)37-18-6-7-18/h5,8,13-16,18H,3-4,6-7,9-12H2,1-2H3,(H,31,32,33)
InChIKeyMZBDYRJEYGDPRK-UHFFFAOYSA-N
XLogP5.88
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.70
LogP ≤ 55.88
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-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170182934) is N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfinylthiophen-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-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)=O)c(OC5CC5)s4)n3)c(C3CC3)c2)CC1.
What is the InChIKey of N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MZBDYRJEYGDPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2S2/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(39(2)36)25(38-22)37-18-6-7-18/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-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 577.70 g/mol, XLogP of 5.88, 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-methylsulfinylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170182934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).