N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

C18H15ClN4S — CID 11268260

IUPACN-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
SMILESClc1cccc(Nc2ncnc3cc(C#C[C@@H]4CCCN4)sc23)c1
InChIInChI=1S/C18H15ClN4S/c19-12-3-1-4-14(9-12)23-18-17-16(21-11-22-18)10-15(24-17)7-6-13-5-2-8-20-13/h1,3-4,9-11,13,20H,2,5,8H2,(H,21,22,23)/t13-/m0/s1
InChIKeyMBVHGLVHWCKQSX-ZDUSSCGKSA-N
MW354.87 g/mol
LogP4.19
Rot. Bonds2

About N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 11268260) has the molecular formula C18H15ClN4S and a molecular weight of 354.87 g/mol. Its IUPAC name is N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID11268260
Molecular FormulaC18H15ClN4S
Molecular Weight354.87 g/mol
Exact Mass354.07
IUPAC NameN-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
SMILESClc1cccc(Nc2ncnc3cc(C#C[C@@H]4CCCN4)sc23)c1
InChIInChI=1S/C18H15ClN4S/c19-12-3-1-4-14(9-12)23-18-17-16(21-11-22-18)10-15(24-17)7-6-13-5-2-8-20-13/h1,3-4,9-11,13,20H,2,5,8H2,(H,21,22,23)/t13-/m0/s1
InChIKeyMBVHGLVHWCKQSX-ZDUSSCGKSA-N
XLogP4.19
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-pyridin-2-yloxyphenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 91155564
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 90950583
N-(1-benzyl-2,3-dihydroindol-5-yl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11224757
N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11340191
N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11178453
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11488192
6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]-N-(1-thiophen-2-ylsulfonylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine
CID 11409542
N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydroindol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11328938
N-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]indazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 91158360
N-[3-chloro-4-[(2-chloro-3-pyridinyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine
CID 44527958
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(4S)-4-fluoropyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 142989295
N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11363875

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 11268260) is N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is Clc1cccc(Nc2ncnc3cc(C#C[C@@H]4CCCN4)sc23)c1.
What is the InChIKey of N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is MBVHGLVHWCKQSX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H15ClN4S/c19-12-3-1-4-14(9-12)23-18-17-16(21-11-22-18)10-15(24-17)7-6-13-5-2-8-20-13/h1,3-4,9-11,13,20H,2,5,8H2,(H,21,22,23)/t13-/m0/s1.
What are the key properties of N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?
N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 354.87 g/mol, XLogP of 4.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 11268260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).