[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone

C25H26N6OS — CID 149053115

IUPAC[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCN1CC2CC1CN2C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
InChIInChI=1S/C25H26N6OS/c1-30-11-19-8-18(30)12-31(19)25(32)14-3-5-20-21(7-14)33-24-22(20)23(27-13-28-24)29-17-4-2-15-9-26-10-16(15)6-17/h2,4,6,10,13-14,18-19H,3,5,7-9,11-12H2,1H3,(H,27,28,29)
InChIKeyQKEXHFQISMUNGA-UHFFFAOYSA-N
MW458.59 g/mol
LogP3.39
Rot. Bonds3

About [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone

[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 149053115) has the molecular formula C25H26N6OS and a molecular weight of 458.59 g/mol. Its IUPAC name is [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

Compound Name[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
PubChem CID149053115
Molecular FormulaC25H26N6OS
Molecular Weight458.59 g/mol
Exact Mass458.19
IUPAC Name[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
SMILESCN1CC2CC1CN2C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1
InChIInChI=1S/C25H26N6OS/c1-30-11-19-8-18(30)12-31(19)25(32)14-3-5-20-21(7-14)33-24-22(20)23(27-13-28-24)29-17-4-2-15-9-26-10-16(15)6-17/h2,4,6,10,13-14,18-19H,3,5,7-9,11-12H2,1H3,(H,27,28,29)
InChIKeyQKEXHFQISMUNGA-UHFFFAOYSA-N
XLogP3.39
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone with MolForge

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Related Compounds

[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903018
(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 159903017
[(3R)-3-hydroxypyrrolidin-1-yl]-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 160897790
azetidin-1-yl-[(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 158431601
[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 161039112
ethyl (7S)-4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 157118670
[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-phenylpiperidin-1-yl)methanone
CID 159886886
N-ethyl-4-(1H-isoindol-5-ylamino)-N-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 159643908
(4-methylpiperazin-1-yl)-[4-(3H-pyrrolo[3,4-c]pyridin-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 162102482
7-(aminomethyl)-N-(1H-isoindol-5-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;1-[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-4-methylpentan-3-one
CID 158077943
[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7H-pyrrolo[3,4-b]pyridin-3-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 160924959
[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-[(7S)-4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 158053533

Frequently Asked Questions

What is the IUPAC name of [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
The IUPAC name of [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone (CID 149053115) is [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone.
What is the SMILES notation for [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
The canonical SMILES for [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone is CN1CC2CC1CN2C(=O)C1CCc2c(sc3ncnc(Nc4ccc5c(c4)C=NC5)c23)C1.
What is the InChIKey of [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
The InChIKey is QKEXHFQISMUNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6OS/c1-30-11-19-8-18(30)12-31(19)25(32)14-3-5-20-21(7-14)33-24-22(20)23(27-13-28-24)29-17-4-2-15-9-26-10-16(15)6-17/h2,4,6,10,13-14,18-19H,3,5,7-9,11-12H2,1H3,(H,27,28,29).
What are the key properties of [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone?
[4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 458.59 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-isoindol-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 149053115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).