6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one

C26H27Cl2N5O3 — CID 71103525

IUPAC6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CN(C)CC[C@H](C)O)c3)nc21
InChIInChI=1S/C26H27Cl2N5O3/c1-16(34)10-11-32(2)15-17-6-4-7-19(12-17)30-26-29-14-18-13-20(23-21(27)8-5-9-22(23)28)25(35)33(36-3)24(18)31-26/h4-9,12-14,16,34H,10-11,15H2,1-3H3,(H,29,30,31)/t16-/m0/s1
InChIKeyPQCBUWFQIAOOTN-INIZCTEOSA-N
MW528.44 g/mol
LogP4.77
Rot. Bonds9

About 6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (PubChem CID 71103525) has the molecular formula C26H27Cl2N5O3 and a molecular weight of 528.44 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
PubChem CID71103525
Molecular FormulaC26H27Cl2N5O3
Molecular Weight528.44 g/mol
Exact Mass527.15
IUPAC Name6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one
SMILESCOn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CN(C)CC[C@H](C)O)c3)nc21
InChIInChI=1S/C26H27Cl2N5O3/c1-16(34)10-11-32(2)15-17-6-4-7-19(12-17)30-26-29-14-18-13-20(23-21(27)8-5-9-22(23)28)25(35)33(36-3)24(18)31-26/h4-9,12-14,16,34H,10-11,15H2,1-3H3,(H,29,30,31)/t16-/m0/s1
InChIKeyPQCBUWFQIAOOTN-INIZCTEOSA-N
XLogP4.77
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.44
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one (CID 71103525) is 6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is COn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3cccc(CN(C)CC[C@H](C)O)c3)nc21.
What is the InChIKey of 6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
The InChIKey is PQCBUWFQIAOOTN-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27Cl2N5O3/c1-16(34)10-11-32(2)15-17-6-4-7-19(12-17)30-26-29-14-18-13-20(23-21(27)8-5-9-22(23)28)25(35)33(36-3)24(18)31-26/h4-9,12-14,16,34H,10-11,15H2,1-3H3,(H,29,30,31)/t16-/m0/s1.
What are the key properties of 6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one?
6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one has a molecular weight of 528.44 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-2-[3-[[[(3S)-3-hydroxybutyl]-methylamino]methyl]anilino]-8-methoxypyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 71103525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).