[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone

C26H27FN8OS — CID 169073861

IUPAC[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2ncc(F)c(-c3ccc4nc(NC5CCCC5)sc4c3)n2)nc1)N1CCNCC1
InChIInChI=1S/C26H27FN8OS/c27-19-15-30-25(33-22-8-6-17(14-29-22)24(36)35-11-9-28-10-12-35)34-23(19)16-5-7-20-21(13-16)37-26(32-20)31-18-3-1-2-4-18/h5-8,13-15,18,28H,1-4,9-12H2,(H,31,32)(H,29,30,33,34)
InChIKeyZXNKLLQATJHCGU-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.43
Rot. Bonds6

About [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone

[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (PubChem CID 169073861) has the molecular formula C26H27FN8OS and a molecular weight of 518.62 g/mol. Its IUPAC name is [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
PubChem CID169073861
Molecular FormulaC26H27FN8OS
Molecular Weight518.62 g/mol
Exact Mass518.20
IUPAC Name[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone
SMILESO=C(c1ccc(Nc2ncc(F)c(-c3ccc4nc(NC5CCCC5)sc4c3)n2)nc1)N1CCNCC1
InChIInChI=1S/C26H27FN8OS/c27-19-15-30-25(33-22-8-6-17(14-29-22)24(36)35-11-9-28-10-12-35)34-23(19)16-5-7-20-21(13-16)37-26(32-20)31-18-3-1-2-4-18/h5-8,13-15,18,28H,1-4,9-12H2,(H,31,32)(H,29,30,33,34)
InChIKeyZXNKLLQATJHCGU-UHFFFAOYSA-N
XLogP4.43
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The IUPAC name of [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone (CID 169073861) is [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The canonical SMILES for [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is O=C(c1ccc(Nc2ncc(F)c(-c3ccc4nc(NC5CCCC5)sc4c3)n2)nc1)N1CCNCC1.
What is the InChIKey of [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
The InChIKey is ZXNKLLQATJHCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8OS/c27-19-15-30-25(33-22-8-6-17(14-29-22)24(36)35-11-9-28-10-12-35)34-23(19)16-5-7-20-21(13-16)37-26(32-20)31-18-3-1-2-4-18/h5-8,13-15,18,28H,1-4,9-12H2,(H,31,32)(H,29,30,33,34).
What are the key properties of [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone?
[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone has a molecular weight of 518.62 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 169073861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).