2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C22H30N4OS2 — CID 52897218

IUPAC2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC1CCc2c(sc3nc(C4CC4)nc(NC[C@@]4(N5CCOCC5)CCSC4)c23)C1
InChIInChI=1S/C22H30N4OS2/c1-2-4-17-16(3-1)18-20(24-19(15-5-6-15)25-21(18)29-17)23-13-22(7-12-28-14-22)26-8-10-27-11-9-26/h15H,1-14H2,(H,23,24,25)/t22-/m0/s1
InChIKeyBBIXRAFDBKEUDT-QFIPXVFZSA-N
MW430.64 g/mol
LogP4.07
Rot. Bonds5

About 2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 52897218) has the molecular formula C22H30N4OS2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID52897218
Molecular FormulaC22H30N4OS2
Molecular Weight430.64 g/mol
Exact Mass430.19
IUPAC Name2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC1CCc2c(sc3nc(C4CC4)nc(NC[C@@]4(N5CCOCC5)CCSC4)c23)C1
InChIInChI=1S/C22H30N4OS2/c1-2-4-17-16(3-1)18-20(24-19(15-5-6-15)25-21(18)29-17)23-13-22(7-12-28-14-22)26-8-10-27-11-9-26/h15H,1-14H2,(H,23,24,25)/t22-/m0/s1
InChIKeyBBIXRAFDBKEUDT-QFIPXVFZSA-N
XLogP4.07
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-methyl-2-(oxan-4-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 65334670
2-cyclopropyl-N-[2-(4-methylpiperazin-1-yl)propyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133287208
(10-cyclopropyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62252703
4-[[[2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]methyl]oxan-4-ol
CID 133299479
N-[(4-methoxyoxan-4-yl)methyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133400037
(2-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 62251771
2-cyclopropyl-N-[1-(oxolan-3-yloxy)propan-2-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133348442
4,6-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]pyrimidin-2-amine
CID 78871065
N-methyl-10-(4-methylcyclohexyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 63487286
2-(2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-1,2-oxazolidine
CID 75455039
2-cyclopropyl-N-[1-(2-methylsulfonylethyl)piperidin-4-yl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133296002
2-cyclopropyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55038211

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 52897218) is 2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C1CCc2c(sc3nc(C4CC4)nc(NC[C@@]4(N5CCOCC5)CCSC4)c23)C1.
What is the InChIKey of 2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BBIXRAFDBKEUDT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H30N4OS2/c1-2-4-17-16(3-1)18-20(24-19(15-5-6-15)25-21(18)29-17)23-13-22(7-12-28-14-22)26-8-10-27-11-9-26/h15H,1-14H2,(H,23,24,25)/t22-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 430.64 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[[(3S)-3-morpholin-4-ylthiolan-3-yl]methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 52897218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).