2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one

C25H30N6O2 — CID 57401800

IUPAC2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2cnc(Oc3ccc4c(c3)ncn4C)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C25H30N6O2/c1-16(2)30-9-5-6-18(13-30)14-31-17(3)28-22-12-26-24(11-20(22)25(31)32)33-19-7-8-23-21(10-19)27-15-29(23)4/h7-8,10-12,15-16,18H,5-6,9,13-14H2,1-4H3/t18-/m0/s1
InChIKeyFRGRMZRHUBDUDQ-SFHVURJKSA-N
MW446.56 g/mol
LogP3.90
Rot. Bonds5

About 2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one

2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one (PubChem CID 57401800) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
PubChem CID57401800
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Name2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2cnc(Oc3ccc4c(c3)ncn4C)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1
InChIInChI=1S/C25H30N6O2/c1-16(2)30-9-5-6-18(13-30)14-31-17(3)28-22-12-26-24(11-20(22)25(31)32)33-19-7-8-23-21(10-19)27-15-29(23)4/h7-8,10-12,15-16,18H,5-6,9,13-14H2,1-4H3/t18-/m0/s1
InChIKeyFRGRMZRHUBDUDQ-SFHVURJKSA-N
XLogP3.90
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one (CID 57401800) is 2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one is Cc1nc2cnc(Oc3ccc4c(c3)ncn4C)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1.
What is the InChIKey of 2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FRGRMZRHUBDUDQ-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-16(2)30-9-5-6-18(13-30)14-31-17(3)28-22-12-26-24(11-20(22)25(31)32)33-19-7-8-23-21(10-19)27-15-29(23)4/h7-8,10-12,15-16,18H,5-6,9,13-14H2,1-4H3/t18-/m0/s1.
What are the key properties of 2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one?
2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 446.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(1-methylbenzimidazol-5-yl)oxy-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 57401800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).