N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C22H25FN4OS2 — CID 31455573

IUPACN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(N[C@H]3CCSc4ccc(F)cc43)c2c1C
InChIInChI=1S/C22H25FN4OS2/c1-13-14(2)30-22-20(13)21(25-19(26-22)12-27-6-8-28-9-7-27)24-17-5-10-29-18-4-3-15(23)11-16(17)18/h3-4,11,17H,5-10,12H2,1-2H3,(H,24,25,26)/t17-/m0/s1
InChIKeyFRVSXMRRIWVAMD-KRWDZBQOSA-N
MW444.60 g/mol
LogP4.93
Rot. Bonds4

About N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 31455573) has the molecular formula C22H25FN4OS2 and a molecular weight of 444.60 g/mol. Its IUPAC name is N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID31455573
Molecular FormulaC22H25FN4OS2
Molecular Weight444.60 g/mol
Exact Mass444.15
IUPAC NameN-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCOCC3)nc(N[C@H]3CCSc4ccc(F)cc43)c2c1C
InChIInChI=1S/C22H25FN4OS2/c1-13-14(2)30-22-20(13)21(25-19(26-22)12-27-6-8-28-9-7-27)24-17-5-10-29-18-4-3-15(23)11-16(17)18/h3-4,11,17H,5-10,12H2,1-2H3,(H,24,25,26)/t17-/m0/s1
InChIKeyFRVSXMRRIWVAMD-KRWDZBQOSA-N
XLogP4.93
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 31455573) is N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CN3CCOCC3)nc(N[C@H]3CCSc4ccc(F)cc43)c2c1C.
What is the InChIKey of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is FRVSXMRRIWVAMD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25FN4OS2/c1-13-14(2)30-22-20(13)21(25-19(26-22)12-27-6-8-28-9-7-27)24-17-5-10-29-18-4-3-15(23)11-16(17)18/h3-4,11,17H,5-10,12H2,1-2H3,(H,24,25,26)/t17-/m0/s1.
What are the key properties of N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 444.60 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-6-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-5,6-dimethyl-2-(morpholin-4-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 31455573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).