7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine

C29H29FN8O2 — CID 68581327

IUPAC7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1nc(N2CCOCC2)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C29H29FN8O2/c1-18-24(20-9-8-19(30)16-22(20)33-25(18)21-6-2-4-10-31-21)34-27-26-28(36-29(35-27)37-11-14-39-15-12-37)38(17-32-26)23-7-3-5-13-40-23/h2,4,6,8-10,16-17,23H,3,5,7,11-15H2,1H3,(H,33,34,35,36)
InChIKeyAQIPHDLHBSUGGK-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.16
Rot. Bonds5

About 7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine

7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine (PubChem CID 68581327) has the molecular formula C29H29FN8O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is 7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine.

Molecular Properties

Compound Name7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine
PubChem CID68581327
Molecular FormulaC29H29FN8O2
Molecular Weight540.60 g/mol
Exact Mass540.24
IUPAC Name7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine
SMILESCc1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1nc(N2CCOCC2)nc2c1ncn2C1CCCCO1
InChIInChI=1S/C29H29FN8O2/c1-18-24(20-9-8-19(30)16-22(20)33-25(18)21-6-2-4-10-31-21)34-27-26-28(36-29(35-27)37-11-14-39-15-12-37)38(17-32-26)23-7-3-5-13-40-23/h2,4,6,8-10,16-17,23H,3,5,7,11-15H2,1H3,(H,33,34,35,36)
InChIKeyAQIPHDLHBSUGGK-UHFFFAOYSA-N
XLogP5.16
TPSA103.11 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine?
The IUPAC name of 7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine (CID 68581327) is 7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine.
What is the SMILES notation for 7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine?
The canonical SMILES for 7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine is Cc1c(-c2ccccn2)nc2cc(F)ccc2c1Nc1nc(N2CCOCC2)nc2c1ncn2C1CCCCO1.
What is the InChIKey of 7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine?
The InChIKey is AQIPHDLHBSUGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8O2/c1-18-24(20-9-8-19(30)16-22(20)33-25(18)21-6-2-4-10-31-21)34-27-26-28(36-29(35-27)37-11-14-39-15-12-37)38(17-32-26)23-7-3-5-13-40-23/h2,4,6,8-10,16-17,23H,3,5,7,11-15H2,1H3,(H,33,34,35,36).
What are the key properties of 7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine?
7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine has a molecular weight of 540.60 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-N-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]-2-pyridin-2-ylquinolin-4-amine is sourced from PubChem (CID 68581327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).