N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

C27H27N5S — CID 71576125

IUPACN-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H27N5S/c1-17(14-19-16-29-22-8-4-2-6-20(19)22)15-30-26-24-21-7-3-5-9-23(21)33-27(24)32-25(31-26)18-10-12-28-13-11-18/h2,4,6,8,10-13,16-17,29H,3,5,7,9,14-15H2,1H3,(H,30,31,32)/t17-/m1/s1
InChIKeyJKUAQOSDJXWRNH-QGZVFWFLSA-N
MW453.62 g/mol
LogP6.40
Rot. Bonds6

About N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (PubChem CID 71576125) has the molecular formula C27H27N5S and a molecular weight of 453.62 g/mol. Its IUPAC name is N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
PubChem CID71576125
Molecular FormulaC27H27N5S
Molecular Weight453.62 g/mol
Exact Mass453.20
IUPAC NameN-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
SMILESC[C@@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1c[nH]c2ccccc12
InChIInChI=1S/C27H27N5S/c1-17(14-19-16-29-22-8-4-2-6-20(19)22)15-30-26-24-21-7-3-5-9-23(21)33-27(24)32-25(31-26)18-10-12-28-13-11-18/h2,4,6,8,10-13,16-17,29H,3,5,7,9,14-15H2,1H3,(H,30,31,32)/t17-/m1/s1
InChIKeyJKUAQOSDJXWRNH-QGZVFWFLSA-N
XLogP6.40
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.62
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N',N'-dimethyl-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)ethane-1,2-diamine
CID 71576122
2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 91965854
2-(1H-indol-3-yl)-N-[(E)-1-phenylethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 155535362
1,1,1-trifluoro-3-[(2-pyridin-3-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol
CID 75414148
2-methyl-N-(2-methylpropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 722208
N-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033
(1R)-1-(furan-2-yl)-N,N-dimethyl-N'-(10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 7993407
5,6-dimethyl-N-(2-methylpropyl)-2-pyridin-4-ylthieno[2,3-d]pyrimidin-4-amine
CID 123514867
4-[3-(4-methoxyphenyl)-2-methylpropoxy]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 123888470
N-[2-(4-methylpiperazin-1-yl)propyl]-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133289524
N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 16639594
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine (CID 71576125) is N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is C[C@@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
The InChIKey is JKUAQOSDJXWRNH-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H27N5S/c1-17(14-19-16-29-22-8-4-2-6-20(19)22)15-30-26-24-21-7-3-5-9-23(21)33-27(24)32-25(31-26)18-10-12-28-13-11-18/h2,4,6,8,10-13,16-17,29H,3,5,7,9,14-15H2,1H3,(H,30,31,32)/t17-/m1/s1.
What are the key properties of N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine?
N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine has a molecular weight of 453.62 g/mol, XLogP of 6.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(1H-indol-3-yl)-2-methylpropyl]-2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 71576125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).