4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C23H24N8OS2 — CID 154653537

IUPAC4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5Cc6cn[nH]c6C5)cc4s3)C2)nc1
InChIInChI=1S/C23H24N8OS2/c1-33-17-9-24-22(25-10-17)27-15-3-4-16(7-15)28-23-29-18-5-2-13(6-20(18)34-23)21(32)31-11-14-8-26-30-19(14)12-31/h2,5-6,8-10,15-16H,3-4,7,11-12H2,1H3,(H,26,30)(H,28,29)(H,24,25,27)/t15-,16-/m0/s1
InChIKeySZGDYSZBWGQTRG-HOTGVXAUSA-N
MW492.63 g/mol
LogP4.13
Rot. Bonds6

About 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653537) has the molecular formula C23H24N8OS2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653537
Molecular FormulaC23H24N8OS2
Molecular Weight492.63 g/mol
Exact Mass492.15
IUPAC Name4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5Cc6cn[nH]c6C5)cc4s3)C2)nc1
InChIInChI=1S/C23H24N8OS2/c1-33-17-9-24-22(25-10-17)27-15-3-4-16(7-15)28-23-29-18-5-2-13(6-20(18)34-23)21(32)31-11-14-8-26-30-19(14)12-31/h2,5-6,8-10,15-16H,3-4,7,11-12H2,1H3,(H,26,30)(H,28,29)(H,24,25,27)/t15-,16-/m0/s1
InChIKeySZGDYSZBWGQTRG-HOTGVXAUSA-N
XLogP4.13
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653537) is 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5Cc6cn[nH]c6C5)cc4s3)C2)nc1.
What is the InChIKey of 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is SZGDYSZBWGQTRG-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H24N8OS2/c1-33-17-9-24-22(25-10-17)27-15-3-4-16(7-15)28-23-29-18-5-2-13(6-20(18)34-23)21(32)31-11-14-8-26-30-19(14)12-31/h2,5-6,8-10,15-16H,3-4,7,11-12H2,1H3,(H,26,30)(H,28,29)(H,24,25,27)/t15-,16-/m0/s1.
What are the key properties of 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 492.63 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).