6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one

C23H26ClFN4O2 — CID 57398341

IUPAC6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2cnc(Oc3ccc(Cl)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C23H26ClFN4O2/c1-14(2)28-8-4-5-16(12-28)13-29-15(3)27-20-11-26-22(10-18(20)23(29)30)31-21-7-6-17(24)9-19(21)25/h6-7,9-11,14,16H,4-5,8,12-13H2,1-3H3/t16-/m0/s1
InChIKeyONJYCUBPRIPKCO-INIZCTEOSA-N
MW444.94 g/mol
LogP4.81
Rot. Bonds5

About 6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one

6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 57398341) has the molecular formula C23H26ClFN4O2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID57398341
Molecular FormulaC23H26ClFN4O2
Molecular Weight444.94 g/mol
Exact Mass444.17
IUPAC Name6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2cnc(Oc3ccc(Cl)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C23H26ClFN4O2/c1-14(2)28-8-4-5-16(12-28)13-29-15(3)27-20-11-26-22(10-18(20)23(29)30)31-21-7-6-17(24)9-19(21)25/h6-7,9-11,14,16H,4-5,8,12-13H2,1-3H3/t16-/m0/s1
InChIKeyONJYCUBPRIPKCO-INIZCTEOSA-N
XLogP4.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one (CID 57398341) is 6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one is Cc1nc2cnc(Oc3ccc(Cl)cc3F)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ONJYCUBPRIPKCO-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26ClFN4O2/c1-14(2)28-8-4-5-16(12-28)13-29-15(3)27-20-11-26-22(10-18(20)23(29)30)31-21-7-6-17(24)9-19(21)25/h6-7,9-11,14,16H,4-5,8,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 444.94 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 57398341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).