N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide

C27H25ClFN5O3S2 — CID 44581017

IUPACN-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIInChI=1S/C27H25ClFN5O3S2/c1-2-39(35,36)34-21-11-19(30-14-21)6-8-22-13-24-26(38-22)27(32-16-31-24)33-20-7-9-25(23(28)12-20)37-15-17-4-3-5-18(29)10-17/h3-5,7,9-10,12-13,16,19,21,30,34H,2,11,14-15H2,1H3,(H,31,32,33)/t19-,21-/m1/s1
InChIKeyHZCGTIZXDADJDG-TZIWHRDSSA-N
MW586.11 g/mol
LogP4.83
Rot. Bonds8

About N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide

N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide (PubChem CID 44581017) has the molecular formula C27H25ClFN5O3S2 and a molecular weight of 586.11 g/mol. Its IUPAC name is N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide
PubChem CID44581017
Molecular FormulaC27H25ClFN5O3S2
Molecular Weight586.11 g/mol
Exact Mass585.11
IUPAC NameN-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
InChIInChI=1S/C27H25ClFN5O3S2/c1-2-39(35,36)34-21-11-19(30-14-21)6-8-22-13-24-26(38-22)27(32-16-31-24)33-20-7-9-25(23(28)12-20)37-15-17-4-3-5-18(29)10-17/h3-5,7,9-10,12-13,16,19,21,30,34H,2,11,14-15H2,1H3,(H,31,32,33)/t19-,21-/m1/s1
InChIKeyHZCGTIZXDADJDG-TZIWHRDSSA-N
XLogP4.83
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.11
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide?
The IUPAC name of N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide (CID 44581017) is N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide.
What is the SMILES notation for N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide?
The canonical SMILES for N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide is CCS(=O)(=O)N[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1.
What is the InChIKey of N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide?
The InChIKey is HZCGTIZXDADJDG-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H25ClFN5O3S2/c1-2-39(35,36)34-21-11-19(30-14-21)6-8-22-13-24-26(38-22)27(32-16-31-24)33-20-7-9-25(23(28)12-20)37-15-17-4-3-5-18(29)10-17/h3-5,7,9-10,12-13,16,19,21,30,34H,2,11,14-15H2,1H3,(H,31,32,33)/t19-,21-/m1/s1.
What are the key properties of N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide?
N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide has a molecular weight of 586.11 g/mol, XLogP of 4.83, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-5-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl]ethanesulfonamide is sourced from PubChem (CID 44581017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).