N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C25H29N7OS — CID 52524714

IUPACN-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc([C@H](Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c2ccccc2)n[nH]1
InChIInChI=1S/C25H29N7OS/c1-16-26-24(31-30-16)22(17-7-3-2-4-8-17)29-23-21-18-9-5-6-10-19(18)34-25(21)28-20(27-23)15-32-11-13-33-14-12-32/h2-4,7-8,22H,5-6,9-15H2,1H3,(H,26,30,31)(H,27,28,29)/t22-/m1/s1
InChIKeyLGAQQFAERHYQEU-JOCHJYFZSA-N
MW475.62 g/mol
LogP4.03
Rot. Bonds6

About N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 52524714) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID52524714
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC NameN-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc([C@H](Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c2ccccc2)n[nH]1
InChIInChI=1S/C25H29N7OS/c1-16-26-24(31-30-16)22(17-7-3-2-4-8-17)29-23-21-18-9-5-6-10-19(18)34-25(21)28-20(27-23)15-32-11-13-33-14-12-32/h2-4,7-8,22H,5-6,9-15H2,1H3,(H,26,30,31)(H,27,28,29)/t22-/m1/s1
InChIKeyLGAQQFAERHYQEU-JOCHJYFZSA-N
XLogP4.03
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133378161
N-[(4-methylphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2685915
N-[(2S)-1-methoxypropan-2-yl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9311367
N-[(4-methoxyphenyl)methyl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 2395820
N-[(1R)-1-(1-adamantyl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 32734405
[10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]hydrazine
CID 16773878
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133272574
4-[(4-phenoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)methyl]morpholine
CID 2686395
N-(2-chloro-4-fluorophenyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2456188
N-[1-(4-methylmorpholin-2-yl)ethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133386359
N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 55470199
N-(2-methyl-2-methylsulfanylpropyl)-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133327361

Frequently Asked Questions

What is the IUPAC name of N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 52524714) is N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is Cc1nc([C@H](Nc2nc(CN3CCOCC3)nc3sc4c(c23)CCCC4)c2ccccc2)n[nH]1.
What is the InChIKey of N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LGAQQFAERHYQEU-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-16-26-24(31-30-16)22(17-7-3-2-4-8-17)29-23-21-18-9-5-6-10-19(18)34-25(21)28-20(27-23)15-32-11-13-33-14-12-32/h2-4,7-8,22H,5-6,9-15H2,1H3,(H,26,30,31)(H,27,28,29)/t22-/m1/s1.
What are the key properties of N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 475.62 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 52524714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).