4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid

C24H32N8O3 — CID 139529076

IUPAC4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid
SMILESCOC(C)c1cc2cnc(Nc3ccc(CN4CCN(C(=O)O)CC4)cn3)nc2c(NC(C)C)n1
InChIInChI=1S/C24H32N8O3/c1-15(2)27-22-21-18(11-19(28-22)16(3)35-4)13-26-23(30-21)29-20-6-5-17(12-25-20)14-31-7-9-32(10-8-31)24(33)34/h5-6,11-13,15-16H,7-10,14H2,1-4H3,(H,27,28)(H,33,34)(H,25,26,29,30)
InChIKeyIJUXBYDZOFWZMU-UHFFFAOYSA-N
MW480.57 g/mol
LogP3.49
Rot. Bonds8

About 4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid

4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid (PubChem CID 139529076) has the molecular formula C24H32N8O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid
PubChem CID139529076
Molecular FormulaC24H32N8O3
Molecular Weight480.57 g/mol
Exact Mass480.26
IUPAC Name4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid
SMILESCOC(C)c1cc2cnc(Nc3ccc(CN4CCN(C(=O)O)CC4)cn3)nc2c(NC(C)C)n1
InChIInChI=1S/C24H32N8O3/c1-15(2)27-22-21-18(11-19(28-22)16(3)35-4)13-26-23(30-21)29-20-6-5-17(12-25-20)14-31-7-9-32(10-8-31)24(33)34/h5-6,11-13,15-16H,7-10,14H2,1-4H3,(H,27,28)(H,33,34)(H,25,26,29,30)
InChIKeyIJUXBYDZOFWZMU-UHFFFAOYSA-N
XLogP3.49
TPSA128.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid with MolForge

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Related Compounds

(1R)-1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 140876675
6-(1-methoxyethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-8-N-propylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 134585767
6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 134586427
(1R)-1-[8-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 140876615
6-[(1R)-1-methoxyethyl]-2-N-(5-piperazin-1-ylpyrazin-2-yl)-8-N-propan-2-ylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 134586228
(1R)-1-[8-(azepan-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529510
1-[8-(3,4-dimethylpyrrolidin-1-yl)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 175243539
1-[[6-[[6-(1-hydroxyethyl)-8-piperidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperidin-4-ol
CID 139529523
1-[2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-8-[(2S)-2-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529361
1-[6-(1-hydroxyethyl)-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 139529206
(1R)-1-[8-[(3R)-3-fluoropiperidin-1-yl]-2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529346
1-[2-[[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-8-[(3S)-3-methylpyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529144

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid (CID 139529076) is 4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid is COC(C)c1cc2cnc(Nc3ccc(CN4CCN(C(=O)O)CC4)cn3)nc2c(NC(C)C)n1.
What is the InChIKey of 4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is IJUXBYDZOFWZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N8O3/c1-15(2)27-22-21-18(11-19(28-22)16(3)35-4)13-26-23(30-21)29-20-6-5-17(12-25-20)14-31-7-9-32(10-8-31)24(33)34/h5-6,11-13,15-16H,7-10,14H2,1-4H3,(H,27,28)(H,33,34)(H,25,26,29,30).
What are the key properties of 4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid?
4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 480.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[[6-(1-methoxyethyl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 139529076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).