1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

C28H27N7O3S — CID 72695843

IUPAC1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H27N7O3S/c1-18(36)34-11-9-20(10-12-34)35-28-25(27(29)31-16-32-28)26(33-35)19-5-7-21(8-6-19)38-23-4-2-3-22(13-23)37-15-24-14-30-17-39-24/h2-8,13-14,16-17,20H,9-12,15H2,1H3,(H2,29,31,32)
InChIKeyWHNRQRPKCJKXDB-UHFFFAOYSA-N
MW541.64 g/mol
LogP5.09
Rot. Bonds7

About 1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone

1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 72695843) has the molecular formula C28H27N7O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is 1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
PubChem CID72695843
Molecular FormulaC28H27N7O3S
Molecular Weight541.64 g/mol
Exact Mass541.19
IUPAC Name1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C28H27N7O3S/c1-18(36)34-11-9-20(10-12-34)35-28-25(27(29)31-16-32-28)26(33-35)19-5-7-21(8-6-19)38-23-4-2-3-22(13-23)37-15-24-14-30-17-39-24/h2-8,13-14,16-17,20H,9-12,15H2,1H3,(H2,29,31,32)
InChIKeyWHNRQRPKCJKXDB-UHFFFAOYSA-N
XLogP5.09
TPSA121.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone (CID 72695843) is 1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2nc(-c3ccc(Oc4cccc(OCc5cncs5)c4)cc3)c3c(N)ncnc32)CC1.
What is the InChIKey of 1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is WHNRQRPKCJKXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O3S/c1-18(36)34-11-9-20(10-12-34)35-28-25(27(29)31-16-32-28)26(33-35)19-5-7-21(8-6-19)38-23-4-2-3-22(13-23)37-15-24-14-30-17-39-24/h2-8,13-14,16-17,20H,9-12,15H2,1H3,(H2,29,31,32).
What are the key properties of 1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 541.64 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-3-[4-[3-(1,3-thiazol-5-ylmethoxy)phenoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 72695843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).