methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate

C21H25N5O4 — CID 50925177

IUPACmethyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate
SMILESCOC(=O)CCCNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H25N5O4/c1-21(2,29)16-8-7-13(11-23-16)14-10-15-18(20(28)26(3)12-24-15)19(25-14)22-9-5-6-17(27)30-4/h7-8,10-12,29H,5-6,9H2,1-4H3,(H,22,25)
InChIKeyROFZPIQJKJMQQS-UHFFFAOYSA-N
MW411.46 g/mol
LogP1.98
Rot. Bonds7

About methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate

methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate (PubChem CID 50925177) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate
PubChem CID50925177
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Namemethyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate
SMILESCOC(=O)CCCNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C21H25N5O4/c1-21(2,29)16-8-7-13(11-23-16)14-10-15-18(20(28)26(3)12-24-15)19(25-14)22-9-5-6-17(27)30-4/h7-8,10-12,29H,5-6,9H2,1-4H3,(H,22,25)
InChIKeyROFZPIQJKJMQQS-UHFFFAOYSA-N
XLogP1.98
TPSA119.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate?
The IUPAC name of methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate (CID 50925177) is methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate.
What is the SMILES notation for methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate?
The canonical SMILES for methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate is COC(=O)CCCNc1nc(-c2ccc(C(C)(C)O)nc2)cc2ncn(C)c(=O)c12.
What is the InChIKey of methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate?
The InChIKey is ROFZPIQJKJMQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-21(2,29)16-8-7-13(11-23-16)14-10-15-18(20(28)26(3)12-24-15)19(25-14)22-9-5-6-17(27)30-4/h7-8,10-12,29H,5-6,9H2,1-4H3,(H,22,25).
What are the key properties of methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate?
methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate has a molecular weight of 411.46 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-4-oxopyrido[4,3-d]pyrimidin-5-yl]amino]butanoate is sourced from PubChem (CID 50925177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).