6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine

C26H36N8O2 — CID 134586427

IUPAC6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOC(C)c1cc2cnc(Nc3ccc(CN4CCNCC4)cn3)nc2c(NCC2CCOCC2)n1
InChIInChI=1S/C26H36N8O2/c1-18(35-2)22-13-21-16-30-26(33-24(21)25(31-22)29-14-19-5-11-36-12-6-19)32-23-4-3-20(15-28-23)17-34-9-7-27-8-10-34/h3-4,13,15-16,18-19,27H,5-12,14,17H2,1-2H3,(H,29,31)(H,28,30,32,33)
InChIKeyBXIYCSOERWGIEG-UHFFFAOYSA-N
MW492.63 g/mol
LogP3.11
Rot. Bonds9

About 6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine

6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine (PubChem CID 134586427) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine.

Molecular Properties

Compound Name6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine
PubChem CID134586427
Molecular FormulaC26H36N8O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine
SMILESCOC(C)c1cc2cnc(Nc3ccc(CN4CCNCC4)cn3)nc2c(NCC2CCOCC2)n1
InChIInChI=1S/C26H36N8O2/c1-18(35-2)22-13-21-16-30-26(33-24(21)25(31-22)29-14-19-5-11-36-12-6-19)32-23-4-3-20(15-28-23)17-34-9-7-27-8-10-34/h3-4,13,15-16,18-19,27H,5-12,14,17H2,1-2H3,(H,29,31)(H,28,30,32,33)
InChIKeyBXIYCSOERWGIEG-UHFFFAOYSA-N
XLogP3.11
TPSA109.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine with MolForge

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Related Compounds

6-(1-methoxyethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]-8-N-propylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 134585767
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
1-[2-[[5-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-2-pyridinyl]amino]-8-morpholin-4-ylpyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 139529554
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-(cyclobutylamino)-2-[[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]pyrido[3,4-d]pyrimidin-6-yl]ethanol
CID 140876615
(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
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-[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
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
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-[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
(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

Frequently Asked Questions

What is the IUPAC name of 6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The IUPAC name of 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) is 6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine.
What is the SMILES notation for 6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The canonical SMILES for 6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine is COC(C)c1cc2cnc(Nc3ccc(CN4CCNCC4)cn3)nc2c(NCC2CCOCC2)n1.
What is the InChIKey of 6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
The InChIKey is BXIYCSOERWGIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-18(35-2)22-13-21-16-30-26(33-24(21)25(31-22)29-14-19-5-11-36-12-6-19)32-23-4-3-20(15-28-23)17-34-9-7-27-8-10-34/h3-4,13,15-16,18-19,27H,5-12,14,17H2,1-2H3,(H,29,31)(H,28,30,32,33).
What are the key properties of 6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine?
6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine has a molecular weight of 492.63 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methoxyethyl)-8-N-(oxan-4-ylmethyl)-2-N-[5-(piperazin-1-ylmethyl)-2-pyridinyl]pyrido[3,4-d]pyrimidine-2,8-diamine is sourced from PubChem (CID 134586427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).