N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C24H26F3N5O2S2 — CID 168889285

IUPACN-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(C3CC3)c2)CCN1
InChIInChI=1S/C24H26F3N5O2S2/c1-14-12-32(8-7-28-14)16-5-6-20(18(9-16)15-3-4-15)30-23-29-11-19(24(25,26)27)22(31-23)21-10-17(13-35-21)36(2,33)34/h5-6,9-11,13-15,28H,3-4,7-8,12H2,1-2H3,(H,29,30,31)/t14-/m1/s1
InChIKeyAMDZEWHKUXQKLS-CQSZACIVSA-N
MW537.63 g/mol
LogP5.05
Rot. Bonds6

About N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 168889285) has the molecular formula C24H26F3N5O2S2 and a molecular weight of 537.63 g/mol. Its IUPAC name is N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID168889285
Molecular FormulaC24H26F3N5O2S2
Molecular Weight537.63 g/mol
Exact Mass537.15
IUPAC NameN-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(C3CC3)c2)CCN1
InChIInChI=1S/C24H26F3N5O2S2/c1-14-12-32(8-7-28-14)16-5-6-20(18(9-16)15-3-4-15)30-23-29-11-19(24(25,26)27)22(31-23)21-10-17(13-35-21)36(2,33)34/h5-6,9-11,13-15,28H,3-4,7-8,12H2,1-2H3,(H,29,30,31)/t14-/m1/s1
InChIKeyAMDZEWHKUXQKLS-CQSZACIVSA-N
XLogP5.05
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 168889285) is N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is C[C@@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc(S(C)(=O)=O)cs4)n3)c(C3CC3)c2)CCN1.
What is the InChIKey of N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is AMDZEWHKUXQKLS-CQSZACIVSA-N. The full InChI is InChI=1S/C24H26F3N5O2S2/c1-14-12-32(8-7-28-14)16-5-6-20(18(9-16)15-3-4-15)30-23-29-11-19(24(25,26)27)22(31-23)21-10-17(13-35-21)36(2,33)34/h5-6,9-11,13-15,28H,3-4,7-8,12H2,1-2H3,(H,29,30,31)/t14-/m1/s1.
What are the key properties of N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 537.63 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclopropyl-4-[(3R)-3-methylpiperazin-1-yl]phenyl]-4-(4-methylsulfonylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 168889285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).