(1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride

C29H33ClF3N5O4S — CID 157022332

IUPAC(1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride
SMILESCOc1nc(N(C)[C@H]2C[C@@H](NCc3ccc(-c4cnc(OC)c(OC)c4)cc3)C[C@H]2O)c2cc(CC(F)(F)F)sc2n1.Cl
InChIInChI=1S/C29H32F3N5O4S.ClH/c1-37(25-21-12-20(13-29(30,31)32)42-27(21)36-28(35-25)41-4)22-10-19(11-23(22)38)33-14-16-5-7-17(8-6-16)18-9-24(39-2)26(40-3)34-15-18;/h5-9,12,15,19,22-23,33,38H,10-11,13-14H2,1-4H3;1H/t19-,22+,23-;/m1./s1
InChIKeyUCXMQJMOKIGPPF-WVXMCOPUSA-N
MW640.13 g/mol
LogP5.42
Rot. Bonds10

About (1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride

(1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride (PubChem CID 157022332) has the molecular formula C29H33ClF3N5O4S and a molecular weight of 640.13 g/mol. Its IUPAC name is (1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride
PubChem CID157022332
Molecular FormulaC29H33ClF3N5O4S
Molecular Weight640.13 g/mol
Exact Mass639.19
IUPAC Name(1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride
SMILESCOc1nc(N(C)[C@H]2C[C@@H](NCc3ccc(-c4cnc(OC)c(OC)c4)cc3)C[C@H]2O)c2cc(CC(F)(F)F)sc2n1.Cl
InChIInChI=1S/C29H32F3N5O4S.ClH/c1-37(25-21-12-20(13-29(30,31)32)42-27(21)36-28(35-25)41-4)22-10-19(11-23(22)38)33-14-16-5-7-17(8-6-16)18-9-24(39-2)26(40-3)34-15-18;/h5-9,12,15,19,22-23,33,38H,10-11,13-14H2,1-4H3;1H/t19-,22+,23-;/m1./s1
InChIKeyUCXMQJMOKIGPPF-WVXMCOPUSA-N
XLogP5.42
TPSA101.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.13
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride?
The IUPAC name of (1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride (CID 157022332) is (1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride.
What is the SMILES notation for (1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride?
The canonical SMILES for (1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride is COc1nc(N(C)[C@H]2C[C@@H](NCc3ccc(-c4cnc(OC)c(OC)c4)cc3)C[C@H]2O)c2cc(CC(F)(F)F)sc2n1.Cl.
What is the InChIKey of (1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride?
The InChIKey is UCXMQJMOKIGPPF-WVXMCOPUSA-N. The full InChI is InChI=1S/C29H32F3N5O4S.ClH/c1-37(25-21-12-20(13-29(30,31)32)42-27(21)36-28(35-25)41-4)22-10-19(11-23(22)38)33-14-16-5-7-17(8-6-16)18-9-24(39-2)26(40-3)34-15-18;/h5-9,12,15,19,22-23,33,38H,10-11,13-14H2,1-4H3;1H/t19-,22+,23-;/m1./s1.
What are the key properties of (1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride?
(1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride has a molecular weight of 640.13 g/mol, XLogP of 5.42, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R)-4-[[4-(5,6-dimethoxy-3-pyridinyl)phenyl]methylamino]-2-[[2-methoxy-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentan-1-ol;hydrochloride is sourced from PubChem (CID 157022332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).