5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline

C23H29FN6OS — CID 57493984

IUPAC5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
SMILESCc1c(N)cc(F)cc1-c1nc(N2CCOCC2)c2sc(CN3CCN(C)CC3)cc2n1
InChIInChI=1S/C23H29FN6OS/c1-15-18(11-16(24)12-19(15)25)22-26-20-13-17(14-29-5-3-28(2)4-6-29)32-21(20)23(27-22)30-7-9-31-10-8-30/h11-13H,3-10,14,25H2,1-2H3
InChIKeyKPBQWYIQNJUGBV-UHFFFAOYSA-N
MW456.59 g/mol
LogP2.97
Rot. Bonds4

About 5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline

5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline (PubChem CID 57493984) has the molecular formula C23H29FN6OS and a molecular weight of 456.59 g/mol. Its IUPAC name is 5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline.

Molecular Properties

Compound Name5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
PubChem CID57493984
Molecular FormulaC23H29FN6OS
Molecular Weight456.59 g/mol
Exact Mass456.21
IUPAC Name5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
SMILESCc1c(N)cc(F)cc1-c1nc(N2CCOCC2)c2sc(CN3CCN(C)CC3)cc2n1
InChIInChI=1S/C23H29FN6OS/c1-15-18(11-16(24)12-19(15)25)22-26-20-13-17(14-29-5-3-28(2)4-6-29)32-21(20)23(27-22)30-7-9-31-10-8-30/h11-13H,3-10,14,25H2,1-2H3
InChIKeyKPBQWYIQNJUGBV-UHFFFAOYSA-N
XLogP2.97
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridin-3-ylthieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24947792
4-[2-(6-methoxy-1H-indol-4-yl)-6-[(4-methylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24938257
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
CID 46180663
4-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-1H-indole-6-carbonitrile
CID 24936486
5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 46180604
4-[2-(6-fluoro-1H-indol-4-yl)-6-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24937383
5-[4-morpholin-4-yl-6-(thiomorpholin-4-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 66934113
1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-4-methylpiperidin-4-ol
CID 24946704
(2S)-3-[4-[[2-(2-amino-4-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropanal
CID 87670523
4-[6-[(4-ethylpiperazin-1-yl)methyl]-2-(5-fluoro-1H-indol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 70957269
4-[2-methyl-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 59582499
6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 118234761

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline?
The IUPAC name of 5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline (CID 57493984) is 5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline.
What is the SMILES notation for 5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline?
The canonical SMILES for 5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline is Cc1c(N)cc(F)cc1-c1nc(N2CCOCC2)c2sc(CN3CCN(C)CC3)cc2n1.
What is the InChIKey of 5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline?
The InChIKey is KPBQWYIQNJUGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6OS/c1-15-18(11-16(24)12-19(15)25)22-26-20-13-17(14-29-5-3-28(2)4-6-29)32-21(20)23(27-22)30-7-9-31-10-8-30/h11-13H,3-10,14,25H2,1-2H3.
What are the key properties of 5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline?
5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline has a molecular weight of 456.59 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-3-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 57493984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).