7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

C25H26N8OS2 — CID 154653849

IUPAC7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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)N5CCc6ncncc6C5)cc4s3)C2)nc1
InChIInChI=1S/C25H26N8OS2/c1-35-19-11-27-24(28-12-19)30-17-3-4-18(9-17)31-25-32-21-5-2-15(8-22(21)36-25)23(34)33-7-6-20-16(13-33)10-26-14-29-20/h2,5,8,10-12,14,17-18H,3-4,6-7,9,13H2,1H3,(H,31,32)(H,27,28,30)/t17-,18-/m0/s1
InChIKeyHWPFBDGQTUVRQV-ROUUACIJSA-N
MW518.67 g/mol
LogP4.24
Rot. Bonds6

About 7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone

7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (PubChem CID 154653849) has the molecular formula C25H26N8OS2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.

Molecular Properties

Compound Name7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone
PubChem CID154653849
Molecular FormulaC25H26N8OS2
Molecular Weight518.67 g/mol
Exact Mass518.17
IUPAC Name7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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)N5CCc6ncncc6C5)cc4s3)C2)nc1
InChIInChI=1S/C25H26N8OS2/c1-35-19-11-27-24(28-12-19)30-17-3-4-18(9-17)31-25-32-21-5-2-15(8-22(21)36-25)23(34)33-7-6-20-16(13-33)10-26-14-29-20/h2,5,8,10-12,14,17-18H,3-4,6-7,9,13H2,1H3,(H,31,32)(H,27,28,30)/t17-,18-/m0/s1
InChIKeyHWPFBDGQTUVRQV-ROUUACIJSA-N
XLogP4.24
TPSA108.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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 7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The IUPAC name of 7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone (CID 154653849) is 7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone.
What is the SMILES notation for 7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The canonical SMILES for 7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-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)N5CCc6ncncc6C5)cc4s3)C2)nc1.
What is the InChIKey of 7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
The InChIKey is HWPFBDGQTUVRQV-ROUUACIJSA-N. The full InChI is InChI=1S/C25H26N8OS2/c1-35-19-11-27-24(28-12-19)30-17-3-4-18(9-17)31-25-32-21-5-2-15(8-22(21)36-25)23(34)33-7-6-20-16(13-33)10-26-14-29-20/h2,5,8,10-12,14,17-18H,3-4,6-7,9,13H2,1H3,(H,31,32)(H,27,28,30)/t17-,18-/m0/s1.
What are the key properties of 7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone?
7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone has a molecular weight of 518.67 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]methanone is sourced from PubChem (CID 154653849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).