1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone

C24H29FN8O2 — CID 122502415

IUPAC1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESNc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCN(C(=O)CO)CC4)cc(F)cc23)cn1
InChIInChI=1S/C24H29FN8O2/c25-18-10-16(14-31-6-8-32(9-7-31)20(35)15-34)21-19(11-18)22(17-12-27-23(26)28-13-17)30-24(29-21)33-4-2-1-3-5-33/h10-13,34H,1-9,14-15H2,(H2,26,27,28)
InChIKeyJYJLKHXAMUCBKQ-UHFFFAOYSA-N
MW480.55 g/mol
LogP1.43
Rot. Bonds5

About 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 122502415) has the molecular formula C24H29FN8O2 and a molecular weight of 480.55 g/mol. Its IUPAC name is 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID122502415
Molecular FormulaC24H29FN8O2
Molecular Weight480.55 g/mol
Exact Mass480.24
IUPAC Name1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone
SMILESNc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCN(C(=O)CO)CC4)cc(F)cc23)cn1
InChIInChI=1S/C24H29FN8O2/c25-18-10-16(14-31-6-8-32(9-7-31)20(35)15-34)21-19(11-18)22(17-12-27-23(26)28-13-17)30-24(29-21)33-4-2-1-3-5-33/h10-13,34H,1-9,14-15H2,(H2,26,27,28)
InChIKeyJYJLKHXAMUCBKQ-UHFFFAOYSA-N
XLogP1.43
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.55
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone (CID 122502415) is 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is Nc1ncc(-c2nc(N3CCCCC3)nc3c(CN4CCN(C(=O)CO)CC4)cc(F)cc23)cn1.
What is the InChIKey of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is JYJLKHXAMUCBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN8O2/c25-18-10-16(14-31-6-8-32(9-7-31)20(35)15-34)21-19(11-18)22(17-12-27-23(26)28-13-17)30-24(29-21)33-4-2-1-3-5-33/h10-13,34H,1-9,14-15H2,(H2,26,27,28).
What are the key properties of 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 480.55 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2-aminopyrimidin-5-yl)-6-fluoro-2-piperidin-1-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 122502415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).