cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

C21H29F3N4S — CID 157022343

IUPACcis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
SMILESCN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCC2CCCCC2)C1
InChIInChI=1S/C21H29F3N4S/c1-28(16-8-7-15(9-16)25-12-14-5-3-2-4-6-14)19-18-10-17(11-21(22,23)24)29-20(18)27-13-26-19/h10,13-16,25H,2-9,11-12H2,1H3/t15-,16+/m0/s1
InChIKeyHAKZSNJXAYKRBC-JKSUJKDBSA-N
MW426.55 g/mol
LogP5.32
Rot. Bonds6

About cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (PubChem CID 157022343) has the molecular formula C21H29F3N4S and a molecular weight of 426.55 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
PubChem CID157022343
Molecular FormulaC21H29F3N4S
Molecular Weight426.55 g/mol
Exact Mass426.21
IUPAC Namecis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
SMILESCN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCC2CCCCC2)C1
InChIInChI=1S/C21H29F3N4S/c1-28(16-8-7-15(9-16)25-12-14-5-3-2-4-6-14)19-18-10-17(11-21(22,23)24)29-20(18)27-13-26-19/h10,13-16,25H,2-9,11-12H2,1H3/t15-,16+/m0/s1
InChIKeyHAKZSNJXAYKRBC-JKSUJKDBSA-N
XLogP5.32
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (CID 157022343) is cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine is CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCC2CCCCC2)C1.
What is the InChIKey of cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The InChIKey is HAKZSNJXAYKRBC-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H29F3N4S/c1-28(16-8-7-15(9-16)25-12-14-5-3-2-4-6-14)19-18-10-17(11-21(22,23)24)29-20(18)27-13-26-19/h10,13-16,25H,2-9,11-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine has a molecular weight of 426.55 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N-(cyclohexylmethyl)-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine is sourced from PubChem (CID 157022343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).