(2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine

C26H26N6S — CID 127024272

IUPAC(2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine
SMILESN[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H26N6S/c27-18(13-17-14-29-21-7-3-1-5-19(17)21)15-30-25-23-20-6-2-4-8-22(20)33-26(23)32-24(31-25)16-9-11-28-12-10-16/h1,3,5,7,9-12,14,18,29H,2,4,6,8,13,15,27H2,(H,30,31,32)/t18-/m0/s1
InChIKeyMLOIWKKMICTUGS-SFHVURJKSA-N
MW454.60 g/mol
LogP5.10
Rot. Bonds6

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

(2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine (PubChem CID 127024272) has the molecular formula C26H26N6S and a molecular weight of 454.60 g/mol. Its IUPAC name is (2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine
PubChem CID127024272
Molecular FormulaC26H26N6S
Molecular Weight454.60 g/mol
Exact Mass454.19
IUPAC Name(2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine
SMILESN[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H26N6S/c27-18(13-17-14-29-21-7-3-1-5-19(17)21)15-30-25-23-20-6-2-4-8-22(20)33-26(23)32-24(31-25)16-9-11-28-12-10-16/h1,3,5,7,9-12,14,18,29H,2,4,6,8,13,15,27H2,(H,30,31,32)/t18-/m0/s1
InChIKeyMLOIWKKMICTUGS-SFHVURJKSA-N
XLogP5.10
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.60
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine?
The IUPAC name of (2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine (CID 127024272) is (2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine.
What is the SMILES notation for (2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine?
The canonical SMILES for (2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine is N[C@H](CNc1nc(-c2ccncc2)nc2sc3c(c12)CCCC3)Cc1c[nH]c2ccccc12.
What is the InChIKey of (2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine?
The InChIKey is MLOIWKKMICTUGS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26N6S/c27-18(13-17-14-29-21-7-3-1-5-19(17)21)15-30-25-23-20-6-2-4-8-22(20)33-26(23)32-24(31-25)16-9-11-28-12-10-16/h1,3,5,7,9-12,14,18,29H,2,4,6,8,13,15,27H2,(H,30,31,32)/t18-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine?
(2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine has a molecular weight of 454.60 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-3-yl)-1-N-(2-pyridin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)propane-1,2-diamine is sourced from PubChem (CID 127024272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).