(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine

C30H29F3N6O2S — CID 151153374

IUPAC(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCOc1cncc(-c2ccc(CN[C@@H]3C[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C[C@H](c4ncco4)C3)cc2)c1
InChIInChI=1S/C30H29F3N6O2S/c1-40-24-10-21(15-34-16-24)19-4-2-18(3-5-19)14-36-22-8-20(28-35-6-7-41-28)9-23(11-22)39-27-26-12-25(13-30(31,32)33)42-29(26)38-17-37-27/h2-7,10,12,15-17,20,22-23,36H,8-9,11,13-14H2,1H3,(H,37,38,39)/t20-,22+,23-/m1/s1
InChIKeyMYRWKWRSLORUJW-AKIFATBCSA-N
MW594.66 g/mol
LogP6.76
Rot. Bonds9

About (1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine

(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 151153374) has the molecular formula C30H29F3N6O2S and a molecular weight of 594.66 g/mol. Its IUPAC name is (1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID151153374
Molecular FormulaC30H29F3N6O2S
Molecular Weight594.66 g/mol
Exact Mass594.20
IUPAC Name(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESCOc1cncc(-c2ccc(CN[C@@H]3C[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C[C@H](c4ncco4)C3)cc2)c1
InChIInChI=1S/C30H29F3N6O2S/c1-40-24-10-21(15-34-16-24)19-4-2-18(3-5-19)14-36-22-8-20(28-35-6-7-41-28)9-23(11-22)39-27-26-12-25(13-30(31,32)33)42-29(26)38-17-37-27/h2-7,10,12,15-17,20,22-23,36H,8-9,11,13-14H2,1H3,(H,37,38,39)/t20-,22+,23-/m1/s1
InChIKeyMYRWKWRSLORUJW-AKIFATBCSA-N
XLogP6.76
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of (1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine (CID 151153374) is (1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for (1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for (1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is COc1cncc(-c2ccc(CN[C@@H]3C[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)C[C@H](c4ncco4)C3)cc2)c1.
What is the InChIKey of (1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is MYRWKWRSLORUJW-AKIFATBCSA-N. The full InChI is InChI=1S/C30H29F3N6O2S/c1-40-24-10-21(15-34-16-24)19-4-2-18(3-5-19)14-36-22-8-20(28-35-6-7-41-28)9-23(11-22)39-27-26-12-25(13-30(31,32)33)42-29(26)38-17-37-27/h2-7,10,12,15-17,20,22-23,36H,8-9,11,13-14H2,1H3,(H,37,38,39)/t20-,22+,23-/m1/s1.
What are the key properties of (1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine?
(1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 594.66 g/mol, XLogP of 6.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5R)-1-N-[[4-(5-methoxy-3-pyridinyl)phenyl]methyl]-5-(1,3-oxazol-2-yl)-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 151153374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).