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

C28H31FN8OS — CID 169073902

IUPAC[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIInChI=1S/C28H31FN8OS/c1-2-36-11-13-37(14-12-36)26(38)19-8-10-24(30-16-19)34-27-31-17-21(29)25(35-27)18-7-9-22-23(15-18)39-28(33-22)32-20-5-3-4-6-20/h7-10,15-17,20H,2-6,11-14H2,1H3,(H,32,33)(H,30,31,34,35)
InChIKeyQKGQVNUHCXZGQO-UHFFFAOYSA-N
MW546.68 g/mol
LogP5.16
Rot. Bonds7

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

[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 169073902) has the molecular formula C28H31FN8OS and a molecular weight of 546.68 g/mol. Its IUPAC name is [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID169073902
Molecular FormulaC28H31FN8OS
Molecular Weight546.68 g/mol
Exact Mass546.23
IUPAC Name[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1
InChIInChI=1S/C28H31FN8OS/c1-2-36-11-13-37(14-12-36)26(38)19-8-10-24(30-16-19)34-27-31-17-21(29)25(35-27)18-7-9-22-23(15-18)39-28(33-22)32-20-5-3-4-6-20/h7-10,15-17,20H,2-6,11-14H2,1H3,(H,32,33)(H,30,31,34,35)
InChIKeyQKGQVNUHCXZGQO-UHFFFAOYSA-N
XLogP5.16
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.68
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone with MolForge

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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]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone (CID 169073902) is [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5nc(NC6CCCC6)sc5c4)n3)nc2)CC1.
What is the InChIKey of [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is QKGQVNUHCXZGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8OS/c1-2-36-11-13-37(14-12-36)26(38)19-8-10-24(30-16-19)34-27-31-17-21(29)25(35-27)18-7-9-22-23(15-18)39-28(33-22)32-20-5-3-4-6-20/h7-10,15-17,20H,2-6,11-14H2,1H3,(H,32,33)(H,30,31,34,35).
What are the key properties of [6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone?
[6-[[4-[2-(cyclopentylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 546.68 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 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]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 169073902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).