bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine

C35H37N13O2 — CID 90101022

IUPACbis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine
SMILESCOc1cncc2nc(-c3ccnc(C(N)c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C35H37N13O2/c1-49-27-19-39-17-25-29(27)34(47-11-7-37-8-12-47)45-32(43-25)21-3-5-41-23(15-21)31(36)24-16-22(4-6-42-24)33-44-26-18-40-20-28(50-2)30(26)35(46-33)48-13-9-38-10-14-48/h3-6,15-20,31,37-38H,7-14,36H2,1-2H3
InChIKeyWXKQUOWREQMEOL-UHFFFAOYSA-N
MW671.77 g/mol
LogP2.37
Rot. Bonds8

About bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine

bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine (PubChem CID 90101022) has the molecular formula C35H37N13O2 and a molecular weight of 671.77 g/mol. Its IUPAC name is bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine.

Molecular Properties

Compound Namebis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine
PubChem CID90101022
Molecular FormulaC35H37N13O2
Molecular Weight671.77 g/mol
Exact Mass671.32
IUPAC Namebis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine
SMILESCOc1cncc2nc(-c3ccnc(C(N)c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c3)nc(N3CCNCC3)c12
InChIInChI=1S/C35H37N13O2/c1-49-27-19-39-17-25-29(27)34(47-11-7-37-8-12-47)45-32(43-25)21-3-5-41-23(15-21)31(36)24-16-22(4-6-42-24)33-44-26-18-40-20-28(50-2)30(26)35(46-33)48-13-9-38-10-14-48/h3-6,15-20,31,37-38H,7-14,36H2,1-2H3
InChIKeyWXKQUOWREQMEOL-UHFFFAOYSA-N
XLogP2.37
TPSA178.14 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.77
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Frequently Asked Questions

What is the IUPAC name of bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine?
The IUPAC name of bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine (CID 90101022) is bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine.
What is the SMILES notation for bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine?
The canonical SMILES for bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine is COc1cncc2nc(-c3ccnc(C(N)c4cc(-c5nc(N6CCNCC6)c6c(OC)cncc6n5)ccn4)c3)nc(N3CCNCC3)c12.
What is the InChIKey of bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine?
The InChIKey is WXKQUOWREQMEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N13O2/c1-49-27-19-39-17-25-29(27)34(47-11-7-37-8-12-47)45-32(43-25)21-3-5-41-23(15-21)31(36)24-16-22(4-6-42-24)33-44-26-18-40-20-28(50-2)30(26)35(46-33)48-13-9-38-10-14-48/h3-6,15-20,31,37-38H,7-14,36H2,1-2H3.
What are the key properties of bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine?
bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine has a molecular weight of 671.77 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(5-methoxy-4-piperazin-1-ylpyrido[3,4-d]pyrimidin-2-yl)-2-pyridinyl]methanamine is sourced from PubChem (CID 90101022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).