2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol

C25H36N8O — CID 170180938

IUPAC2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol
SMILESCCCCC(C)(CO)Nc1nc(N)nc2cc(-c3cnc(N4CCN(C)CC4)c(C)c3)ncc12
InChIInChI=1S/C25H36N8O/c1-5-6-7-25(3,16-34)31-22-19-15-27-20(13-21(19)29-24(26)30-22)18-12-17(2)23(28-14-18)33-10-8-32(4)9-11-33/h12-15,34H,5-11,16H2,1-4H3,(H3,26,29,30,31)
InChIKeyVYUMIAZCMGELIX-UHFFFAOYSA-N
MW464.62 g/mol
LogP3.08
Rot. Bonds8

About 2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol

2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol (PubChem CID 170180938) has the molecular formula C25H36N8O and a molecular weight of 464.62 g/mol. Its IUPAC name is 2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol.

Molecular Properties

Compound Name2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol
PubChem CID170180938
Molecular FormulaC25H36N8O
Molecular Weight464.62 g/mol
Exact Mass464.30
IUPAC Name2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol
SMILESCCCCC(C)(CO)Nc1nc(N)nc2cc(-c3cnc(N4CCN(C)CC4)c(C)c3)ncc12
InChIInChI=1S/C25H36N8O/c1-5-6-7-25(3,16-34)31-22-19-15-27-20(13-21(19)29-24(26)30-22)18-12-17(2)23(28-14-18)33-10-8-32(4)9-11-33/h12-15,34H,5-11,16H2,1-4H3,(H3,26,29,30,31)
InChIKeyVYUMIAZCMGELIX-UHFFFAOYSA-N
XLogP3.08
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.62
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol?
The IUPAC name of 2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol (CID 170180938) is 2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol.
What is the SMILES notation for 2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol?
The canonical SMILES for 2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol is CCCCC(C)(CO)Nc1nc(N)nc2cc(-c3cnc(N4CCN(C)CC4)c(C)c3)ncc12.
What is the InChIKey of 2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol?
The InChIKey is VYUMIAZCMGELIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N8O/c1-5-6-7-25(3,16-34)31-22-19-15-27-20(13-21(19)29-24(26)30-22)18-12-17(2)23(28-14-18)33-10-8-32(4)9-11-33/h12-15,34H,5-11,16H2,1-4H3,(H3,26,29,30,31).
What are the key properties of 2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol?
2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol has a molecular weight of 464.62 g/mol, XLogP of 3.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-7-[5-methyl-6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrido[4,3-d]pyrimidin-4-yl]amino]-2-methylhexan-1-ol is sourced from PubChem (CID 170180938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).