3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C32H39N5O8 — CID 171670078

IUPAC3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(CN2CCc3c(nc(-c4ccccn4)nc3NCC(=O)C(C)(C)C)C2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H31N5O.C6H8O7/c1-18-8-10-19(11-9-18)16-31-14-12-20-22(17-31)29-25(21-7-5-6-13-27-21)30-24(20)28-15-23(32)26(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-11,13H,12,14-17H2,1-4H3,(H,28,29,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNGPREFHGMKLWDC-UHFFFAOYSA-N
MW621.69 g/mol
LogP3.18
Rot. Bonds11

About 3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670078) has the molecular formula C32H39N5O8 and a molecular weight of 621.69 g/mol. Its IUPAC name is 3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670078
Molecular FormulaC32H39N5O8
Molecular Weight621.69 g/mol
Exact Mass621.28
IUPAC Name3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1ccc(CN2CCc3c(nc(-c4ccccn4)nc3NCC(=O)C(C)(C)C)C2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C26H31N5O.C6H8O7/c1-18-8-10-19(11-9-18)16-31-14-12-20-22(17-31)29-25(21-7-5-6-13-27-21)30-24(20)28-15-23(32)26(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-11,13H,12,14-17H2,1-4H3,(H,28,29,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyNGPREFHGMKLWDC-UHFFFAOYSA-N
XLogP3.18
TPSA203.14 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.69
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670078) is 3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1ccc(CN2CCc3c(nc(-c4ccccn4)nc3NCC(=O)C(C)(C)C)C2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is NGPREFHGMKLWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O.C6H8O7/c1-18-8-10-19(11-9-18)16-31-14-12-20-22(17-31)29-25(21-7-5-6-13-27-21)30-24(20)28-15-23(32)26(2,3)4;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-11,13H,12,14-17H2,1-4H3,(H,28,29,30);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 621.69 g/mol, XLogP of 3.18, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[[7-[(4-methylphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]butan-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).