1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine

C24H23ClFN5OS — CID 123584833

IUPAC1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine
SMILESCNC(c1ccc(F)c(-c2ncnc3cc(CC4CCOCC4)sc23)c1)c1nccnc1Cl
InChIInChI=1S/C24H23ClFN5OS/c1-27-20(22-24(25)29-7-6-28-22)15-2-3-18(26)17(11-15)21-23-19(30-13-31-21)12-16(33-23)10-14-4-8-32-9-5-14/h2-3,6-7,11-14,20,27H,4-5,8-10H2,1H3
InChIKeyTWNPWMKPAIZHNI-UHFFFAOYSA-N
MW484.00 g/mol
LogP5.22
Rot. Bonds6

About 1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine

1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine (PubChem CID 123584833) has the molecular formula C24H23ClFN5OS and a molecular weight of 484.00 g/mol. Its IUPAC name is 1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine
PubChem CID123584833
Molecular FormulaC24H23ClFN5OS
Molecular Weight484.00 g/mol
Exact Mass483.13
IUPAC Name1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine
SMILESCNC(c1ccc(F)c(-c2ncnc3cc(CC4CCOCC4)sc23)c1)c1nccnc1Cl
InChIInChI=1S/C24H23ClFN5OS/c1-27-20(22-24(25)29-7-6-28-22)15-2-3-18(26)17(11-15)21-23-19(30-13-31-21)12-16(33-23)10-14-4-8-32-9-5-14/h2-3,6-7,11-14,20,27H,4-5,8-10H2,1H3
InChIKeyTWNPWMKPAIZHNI-UHFFFAOYSA-N
XLogP5.22
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chloro-2-pyridinyl)-1-(4-fluoro-3-methylphenyl)-N-methylmethanamine
CID 103444187
1-(3-chloro-2-pyridinyl)-N-methyl-2-(oxan-4-yl)ethanamine
CID 103444184
1-(3-chloro-4-fluorophenyl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 63969023
1-(3-fluoro-4-methylphenyl)-2-(oxan-4-yl)ethanamine
CID 62601835
N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide
CID 157361284
1-(3-chloro-4-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931991
2-(oxan-4-ylmethyl)pyrimidine
CID 67123778
2-(4-chlorophenyl)sulfanyl-N-methyl-1-(oxan-4-yl)ethanamine
CID 66144743
2-(2-chloro-3-fluorophenyl)-N-methyl-1-(oxan-4-yl)ethanamine
CID 112653790
1-(3,4-difluorophenyl)-N-methyl-1-pyridin-2-ylmethanamine
CID 62802022
1-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)ethanol
CID 115789579
(R)-[4-fluoro-3-[7-(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)quinazolin-4-yl]phenyl]-(3-methylpyrazin-2-yl)methanol
CID 164737810

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine (CID 123584833) is 1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine is CNC(c1ccc(F)c(-c2ncnc3cc(CC4CCOCC4)sc23)c1)c1nccnc1Cl.
What is the InChIKey of 1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine?
The InChIKey is TWNPWMKPAIZHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5OS/c1-27-20(22-24(25)29-7-6-28-22)15-2-3-18(26)17(11-15)21-23-19(30-13-31-21)12-16(33-23)10-14-4-8-32-9-5-14/h2-3,6-7,11-14,20,27H,4-5,8-10H2,1H3.
What are the key properties of 1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine?
1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine has a molecular weight of 484.00 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropyrazin-2-yl)-1-[4-fluoro-3-[6-(oxan-4-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 123584833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).