N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine

C22H21F5N4S — CID 155514293

IUPACN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine
SMILESFc1ccc([C@@H]2C[C@H]2NC2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F
InChIInChI=1S/C22H21F5N4S/c23-17-2-1-12(7-18(17)24)15-9-19(15)30-13-3-5-31(6-4-13)20-16-8-14(10-22(25,26)27)32-21(16)29-11-28-20/h1-2,7-8,11,13,15,19,30H,3-6,9-10H2/t15-,19+/m0/s1
InChIKeyUMJCBFYGROAHDJ-HNAYVOBHSA-N
MW468.50 g/mol
LogP5.19
Rot. Bonds5

About N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine

N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine (PubChem CID 155514293) has the molecular formula C22H21F5N4S and a molecular weight of 468.50 g/mol. Its IUPAC name is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine
PubChem CID155514293
Molecular FormulaC22H21F5N4S
Molecular Weight468.50 g/mol
Exact Mass468.14
IUPAC NameN-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine
SMILESFc1ccc([C@@H]2C[C@H]2NC2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F
InChIInChI=1S/C22H21F5N4S/c23-17-2-1-12(7-18(17)24)15-9-19(15)30-13-3-5-31(6-4-13)20-16-8-14(10-22(25,26)27)32-21(16)29-11-28-20/h1-2,7-8,11,13,15,19,30H,3-6,9-10H2/t15-,19+/m0/s1
InChIKeyUMJCBFYGROAHDJ-HNAYVOBHSA-N
XLogP5.19
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine?
The IUPAC name of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine (CID 155514293) is N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine.
What is the SMILES notation for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine?
The canonical SMILES for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine is Fc1ccc([C@@H]2C[C@H]2NC2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1F.
What is the InChIKey of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine?
The InChIKey is UMJCBFYGROAHDJ-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H21F5N4S/c23-17-2-1-12(7-18(17)24)15-9-19(15)30-13-3-5-31(6-4-13)20-16-8-14(10-22(25,26)27)32-21(16)29-11-28-20/h1-2,7-8,11,13,15,19,30H,3-6,9-10H2/t15-,19+/m0/s1.
What are the key properties of N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine?
N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine has a molecular weight of 468.50 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-1-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-amine is sourced from PubChem (CID 155514293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).