[(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone

C27H32N6O3S — CID 158824684

IUPAC[(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC[C@H](N)COc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N1CCOC[C@@H]1C)C4)C=NC2
InChIInChI=1S/C27H32N6O3S/c1-15(28)12-36-22-8-19-11-29-10-18(19)7-21(22)32-25-24-20-4-3-17(9-23(20)37-26(24)31-14-30-25)27(34)33-5-6-35-13-16(33)2/h7-8,10,14-17H,3-6,9,11-13,28H2,1-2H3,(H,30,31,32)/t15-,16-,17-/m0/s1
InChIKeyVNXHGZNSMYZUCJ-ULQDDVLXSA-N
MW520.66 g/mol
LogP3.45
Rot. Bonds6

About [(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone

[(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (PubChem CID 158824684) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is [(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
PubChem CID158824684
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name[(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC[C@H](N)COc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N1CCOC[C@@H]1C)C4)C=NC2
InChIInChI=1S/C27H32N6O3S/c1-15(28)12-36-22-8-19-11-29-10-18(19)7-21(22)32-25-24-20-4-3-17(9-23(20)37-26(24)31-14-30-25)27(34)33-5-6-35-13-16(33)2/h7-8,10,14-17H,3-6,9,11-13,28H2,1-2H3,(H,30,31,32)/t15-,16-,17-/m0/s1
InChIKeyVNXHGZNSMYZUCJ-ULQDDVLXSA-N
XLogP3.45
TPSA114.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone;ethyl (7S)-4-[[6-(dimethylamino)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 159685998
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158237961
[(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
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-propan-2-yloxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 161377753
[(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
[4-[[6-(3-chloropropoxy)-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 162091374
[4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2-oxa-6-azaspiro[3.3]heptan-6-yl)methanone
CID 159626957
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159843683
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-[(6-methoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 159843685
[(7S)-4-[[6-[4-(dimethylamino)piperidin-1-yl]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone
CID 158454870
[(7S)-4-[(3-chloro-7-thia-8-azabicyclo[4.2.0]octa-1,3,5-trien-4-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 118554260
1-[4-[(6-ethoxy-1H-isoindol-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
CID 161152969

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone (CID 158824684) is [(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is C[C@H](N)COc1cc2c(cc1Nc1ncnc3sc4c(c13)CC[C@H](C(=O)N1CCOC[C@@H]1C)C4)C=NC2.
What is the InChIKey of [(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The InChIKey is VNXHGZNSMYZUCJ-ULQDDVLXSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-15(28)12-36-22-8-19-11-29-10-18(19)7-21(22)32-25-24-20-4-3-17(9-23(20)37-26(24)31-14-30-25)27(34)33-5-6-35-13-16(33)2/h7-8,10,14-17H,3-6,9,11-13,28H2,1-2H3,(H,30,31,32)/t15-,16-,17-/m0/s1.
What are the key properties of [(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone?
[(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone has a molecular weight of 520.66 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-[[6-[(2S)-2-aminopropoxy]-1H-isoindol-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 158824684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).