[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

C26H29N9OS2 — CID 154653562

IUPAC[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN(c6ncccn6)CC5)cc4s3)C2)nc1
InChIInChI=1S/C26H29N9OS2/c1-37-20-15-29-24(30-16-20)31-18-4-5-19(14-18)32-26-33-21-6-3-17(13-22(21)38-26)23(36)34-9-11-35(12-10-34)25-27-7-2-8-28-25/h2-3,6-8,13,15-16,18-19H,4-5,9-12,14H2,1H3,(H,32,33)(H,29,30,31)/t18-,19-/m0/s1
InChIKeyOKRZQJKIZNCRTJ-OALUTQOASA-N
MW547.71 g/mol
LogP4.01
Rot. Bonds7

About [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone

[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (PubChem CID 154653562) has the molecular formula C26H29N9OS2 and a molecular weight of 547.71 g/mol. Its IUPAC name is [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
PubChem CID154653562
Molecular FormulaC26H29N9OS2
Molecular Weight547.71 g/mol
Exact Mass547.19
IUPAC Name[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
SMILESCSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN(c6ncccn6)CC5)cc4s3)C2)nc1
InChIInChI=1S/C26H29N9OS2/c1-37-20-15-29-24(30-16-20)31-18-4-5-19(14-18)32-26-33-21-6-3-17(13-22(21)38-26)23(36)34-9-11-35(12-10-34)25-27-7-2-8-28-25/h2-3,6-8,13,15-16,18-19H,4-5,9-12,14H2,1H3,(H,32,33)(H,29,30,31)/t18-,19-/m0/s1
InChIKeyOKRZQJKIZNCRTJ-OALUTQOASA-N
XLogP4.01
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.71
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone (CID 154653562) is [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is CSc1cnc(N[C@H]2CC[C@H](Nc3nc4ccc(C(=O)N5CCN(c6ncccn6)CC5)cc4s3)C2)nc1.
What is the InChIKey of [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
The InChIKey is OKRZQJKIZNCRTJ-OALUTQOASA-N. The full InChI is InChI=1S/C26H29N9OS2/c1-37-20-15-29-24(30-16-20)31-18-4-5-19(14-18)32-26-33-21-6-3-17(13-22(21)38-26)23(36)34-9-11-35(12-10-34)25-27-7-2-8-28-25/h2-3,6-8,13,15-16,18-19H,4-5,9-12,14H2,1H3,(H,32,33)(H,29,30,31)/t18-,19-/m0/s1.
What are the key properties of [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone?
[2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone has a molecular weight of 547.71 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,3S)-3-[(5-methylsulfanylpyrimidin-2-yl)amino]cyclopentyl]amino]-1,3-benzothiazol-6-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 154653562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).