(6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

C57H55BCl2F6IN11O2S2 — CID 158171426

IUPAC(6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-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](NCc2ccc(-c3ccc(-c4ccc(Cl)nc4)nc3)cc2)C1.CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(I)cc2)C1.OB(O)c1ccc(Cl)nc1
InChIInChI=1S/C31H28ClF3N6S.C21H22F3IN4S.C5H5BClNO2/c1-41(29-26-13-25(14-31(33,34)35)42-30(26)40-18-39-29)24-9-8-23(12-24)36-15-19-2-4-20(5-3-19)21-6-10-27(37-16-21)22-7-11-28(32)38-17-22;1-29(16-7-6-15(8-16)26-11-13-2-4-14(25)5-3-13)19-18-9-17(10-21(22,23)24)30-20(18)28-12-27-19;7-5-2-1-4(3-8-5)6(9)10/h2-7,10-11,13,16-18,23-24,36H,8-9,12,14-15H2,1H3;2-5,9,12,15-16,26H,6-8,10-11H2,1H3;1-3,9-10H/t23-,24+;15-,16+;/m00./s1
InChIKeyFXMPHVLRTQMMQW-UULQWKQQSA-N
MW1312.89 g/mol
LogP12.68
Rot. Bonds15

About (6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine

(6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (PubChem CID 158171426) has the molecular formula C57H55BCl2F6IN11O2S2 and a molecular weight of 1312.89 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
PubChem CID158171426
Molecular FormulaC57H55BCl2F6IN11O2S2
Molecular Weight1312.89 g/mol
Exact Mass1311.24
IUPAC Name(6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-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](NCc2ccc(-c3ccc(-c4ccc(Cl)nc4)nc3)cc2)C1.CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(I)cc2)C1.OB(O)c1ccc(Cl)nc1
InChIInChI=1S/C31H28ClF3N6S.C21H22F3IN4S.C5H5BClNO2/c1-41(29-26-13-25(14-31(33,34)35)42-30(26)40-18-39-29)24-9-8-23(12-24)36-15-19-2-4-20(5-3-19)21-6-10-27(37-16-21)22-7-11-28(32)38-17-22;1-29(16-7-6-15(8-16)26-11-13-2-4-14(25)5-3-13)19-18-9-17(10-21(22,23)24)30-20(18)28-12-27-19;7-5-2-1-4(3-8-5)6(9)10/h2-7,10-11,13,16-18,23-24,36H,8-9,12,14-15H2,1H3;2-5,9,12,15-16,26H,6-8,10-11H2,1H3;1-3,9-10H/t23-,24+;15-,16+;/m00./s1
InChIKeyFXMPHVLRTQMMQW-UULQWKQQSA-N
XLogP12.68
TPSA161.23 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.89
LogP ≤ 512.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-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 (6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine (CID 158171426) is (6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-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 (6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-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 (6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-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](NCc2ccc(-c3ccc(-c4ccc(Cl)nc4)nc3)cc2)C1.CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NCc2ccc(I)cc2)C1.OB(O)c1ccc(Cl)nc1.
What is the InChIKey of (6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
The InChIKey is FXMPHVLRTQMMQW-UULQWKQQSA-N. The full InChI is InChI=1S/C31H28ClF3N6S.C21H22F3IN4S.C5H5BClNO2/c1-41(29-26-13-25(14-31(33,34)35)42-30(26)40-18-39-29)24-9-8-23(12-24)36-15-19-2-4-20(5-3-19)21-6-10-27(37-16-21)22-7-11-28(32)38-17-22;1-29(16-7-6-15(8-16)26-11-13-2-4-14(25)5-3-13)19-18-9-17(10-21(22,23)24)30-20(18)28-12-27-19;7-5-2-1-4(3-8-5)6(9)10/h2-7,10-11,13,16-18,23-24,36H,8-9,12,14-15H2,1H3;2-5,9,12,15-16,26H,6-8,10-11H2,1H3;1-3,9-10H/t23-,24+;15-,16+;/m00./s1.
What are the key properties of (6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine?
(6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-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 1312.89 g/mol, XLogP of 12.68, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)boronic acid;cis-(1S,3R)-1-N-[[4-[6-(6-chloro-3-pyridinyl)-3-pyridinyl]phenyl]methyl]-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-[(4-iodophenyl)methyl]-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 158171426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).