2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol

C26H36N8O2 — CID 134586329

IUPAC2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
SMILESCC(C)Nc1nc(C2CCOC2)cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc12
InChIInChI=1S/C26H36N8O2/c1-18(2)29-25-24-21(13-22(30-25)20-5-12-36-17-20)15-28-26(32-24)31-23-4-3-19(14-27-23)16-34-8-6-33(7-9-34)10-11-35/h3-4,13-15,18,20,35H,5-12,16-17H2,1-2H3,(H,29,30)(H,27,28,31,32)
InChIKeyABEPISGQECZITD-UHFFFAOYSA-N
MW492.63 g/mol
LogP2.60
Rot. Bonds9

About 2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol

2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol (PubChem CID 134586329) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
PubChem CID134586329
Molecular FormulaC26H36N8O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol
SMILESCC(C)Nc1nc(C2CCOC2)cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc12
InChIInChI=1S/C26H36N8O2/c1-18(2)29-25-24-21(13-22(30-25)20-5-12-36-17-20)15-28-26(32-24)31-23-4-3-19(14-27-23)16-34-8-6-33(7-9-34)10-11-35/h3-4,13-15,18,20,35H,5-12,16-17H2,1-2H3,(H,29,30)(H,27,28,31,32)
InChIKeyABEPISGQECZITD-UHFFFAOYSA-N
XLogP2.60
TPSA111.56 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 ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol (CID 134586329) is 2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol is CC(C)Nc1nc(C2CCOC2)cc2cnc(Nc3ccc(CN4CCN(CCO)CC4)cn3)nc12.
What is the InChIKey of 2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?
The InChIKey is ABEPISGQECZITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-18(2)29-25-24-21(13-22(30-25)20-5-12-36-17-20)15-28-26(32-24)31-23-4-3-19(14-27-23)16-34-8-6-33(7-9-34)10-11-35/h3-4,13-15,18,20,35H,5-12,16-17H2,1-2H3,(H,29,30)(H,27,28,31,32).
What are the key properties of 2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol?
2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol has a molecular weight of 492.63 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[[6-(oxolan-3-yl)-8-(propan-2-ylamino)pyrido[3,4-d]pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 134586329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).