1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

C23H25F3N4S — CID 155512517

IUPAC1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESFC(F)(F)Cc1cc2c(NC3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C23H25F3N4S/c24-23(25,26)12-17-10-19-21(27-13-28-22(19)31-17)30-16-8-6-15(7-9-16)29-20-11-18(20)14-4-2-1-3-5-14/h1-5,10,13,15-16,18,20,29H,6-9,11-12H2,(H,27,28,30)/t15?,16?,18-,20+/m0/s1
InChIKeyGHFWKCSPLHGKTP-AURQOUSISA-N
MW446.54 g/mol
LogP5.66
Rot. Bonds6

About 1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine (PubChem CID 155512517) has the molecular formula C23H25F3N4S and a molecular weight of 446.54 g/mol. Its IUPAC name is 1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
PubChem CID155512517
Molecular FormulaC23H25F3N4S
Molecular Weight446.54 g/mol
Exact Mass446.18
IUPAC Name1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
SMILESFC(F)(F)Cc1cc2c(NC3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)ncnc2s1
InChIInChI=1S/C23H25F3N4S/c24-23(25,26)12-17-10-19-21(27-13-28-22(19)31-17)30-16-8-6-15(7-9-16)29-20-11-18(20)14-4-2-1-3-5-14/h1-5,10,13,15-16,18,20,29H,6-9,11-12H2,(H,27,28,30)/t15?,16?,18-,20+/m0/s1
InChIKeyGHFWKCSPLHGKTP-AURQOUSISA-N
XLogP5.66
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The IUPAC name of 1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine (CID 155512517) is 1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine is FC(F)(F)Cc1cc2c(NC3CCC(N[C@@H]4C[C@H]4c4ccccc4)CC3)ncnc2s1.
What is the InChIKey of 1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
The InChIKey is GHFWKCSPLHGKTP-AURQOUSISA-N. The full InChI is InChI=1S/C23H25F3N4S/c24-23(25,26)12-17-10-19-21(27-13-28-22(19)31-17)30-16-8-6-15(7-9-16)29-20-11-18(20)14-4-2-1-3-5-14/h1-5,10,13,15-16,18,20,29H,6-9,11-12H2,(H,27,28,30)/t15?,16?,18-,20+/m0/s1.
What are the key properties of 1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine?
1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine has a molecular weight of 446.54 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1R,2S)-2-phenylcyclopropyl]-4-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 155512517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).