N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide

C26H32FN7O2 — CID 170048988

IUPACN-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CCC(O)C(F)C5)n4)ncc23)C1
InChIInChI=1S/C26H32FN7O2/c1-15(2)18-4-5-22(34-12-17(13-34)30-16(3)35)20-11-29-25(10-19(18)20)31-24-6-8-28-26(32-24)33-9-7-23(36)21(27)14-33/h4-6,8,10-11,15,17,21,23,36H,7,9,12-14H2,1-3H3,(H,30,35)(H,28,29,31,32)
InChIKeyAQRUMZXDGVWDNV-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.13
Rot. Bonds6

About N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide

N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide (PubChem CID 170048988) has the molecular formula C26H32FN7O2 and a molecular weight of 493.59 g/mol. Its IUPAC name is N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide
PubChem CID170048988
Molecular FormulaC26H32FN7O2
Molecular Weight493.59 g/mol
Exact Mass493.26
IUPAC NameN-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide
SMILESCC(=O)NC1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CCC(O)C(F)C5)n4)ncc23)C1
InChIInChI=1S/C26H32FN7O2/c1-15(2)18-4-5-22(34-12-17(13-34)30-16(3)35)20-11-29-25(10-19(18)20)31-24-6-8-28-26(32-24)33-9-7-23(36)21(27)14-33/h4-6,8,10-11,15,17,21,23,36H,7,9,12-14H2,1-3H3,(H,30,35)(H,28,29,31,32)
InChIKeyAQRUMZXDGVWDNV-UHFFFAOYSA-N
XLogP3.13
TPSA106.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide?
The IUPAC name of N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide (CID 170048988) is N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide?
The canonical SMILES for N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide is CC(=O)NC1CN(c2ccc(C(C)C)c3cc(Nc4ccnc(N5CCC(O)C(F)C5)n4)ncc23)C1.
What is the InChIKey of N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide?
The InChIKey is AQRUMZXDGVWDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN7O2/c1-15(2)18-4-5-22(34-12-17(13-34)30-16(3)35)20-11-29-25(10-19(18)20)31-24-6-8-28-26(32-24)33-9-7-23(36)21(27)14-33/h4-6,8,10-11,15,17,21,23,36H,7,9,12-14H2,1-3H3,(H,30,35)(H,28,29,31,32).
What are the key properties of N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide?
N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide has a molecular weight of 493.59 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[[2-(3-fluoro-4-hydroxypiperidin-1-yl)pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]azetidin-3-yl]acetamide is sourced from PubChem (CID 170048988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).