methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate

C25H26N6O5 — CID 24998179

IUPACmethyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1-c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1
InChIInChI=1S/C25H26N6O5/c1-15-13-36-9-8-30(15)23-18-5-6-19(16-4-7-21(34-2)17(10-16)12-32)27-22(18)28-25(29-23)31-14-26-11-20(31)24(33)35-3/h4-7,10-11,14-15,32H,8-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyQXEHXLCMKZNRRR-HNNXBMFYSA-N
MW490.52 g/mol
LogP2.39
Rot. Bonds6

About methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate

methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate (PubChem CID 24998179) has the molecular formula C25H26N6O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate
PubChem CID24998179
Molecular FormulaC25H26N6O5
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Namemethyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1-c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1
InChIInChI=1S/C25H26N6O5/c1-15-13-36-9-8-30(15)23-18-5-6-19(16-4-7-21(34-2)17(10-16)12-32)27-22(18)28-25(29-23)31-14-26-11-20(31)24(33)35-3/h4-7,10-11,14-15,32H,8-9,12-13H2,1-3H3/t15-/m0/s1
InChIKeyQXEHXLCMKZNRRR-HNNXBMFYSA-N
XLogP2.39
TPSA124.72 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate (CID 24998179) is methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate is COC(=O)c1cncn1-c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(OC)c(CO)c3)nc2n1.
What is the InChIKey of methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate?
The InChIKey is QXEHXLCMKZNRRR-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H26N6O5/c1-15-13-36-9-8-30(15)23-18-5-6-19(16-4-7-21(34-2)17(10-16)12-32)27-22(18)28-25(29-23)31-14-26-11-20(31)24(33)35-3/h4-7,10-11,14-15,32H,8-9,12-13H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate?
methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate has a molecular weight of 490.52 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[7-[3-(hydroxymethyl)-4-methoxyphenyl]-4-[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-2-yl]imidazole-4-carboxylate is sourced from PubChem (CID 24998179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).