4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one

C28H42N12O4 — CID 168726556

IUPAC4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCOCCN(CCOC)c1nc(N2CCN(C)C(=O)C2)c2nc(N3CCc4nc[nH]c4C3)nc(N3CCN(OC)CC3)c2n1
InChIInChI=1S/C28H42N12O4/c1-35-7-8-38(18-22(35)41)26-24-23(31-27(34-26)37(13-15-42-2)14-16-43-3)25(36-9-11-40(44-4)12-10-36)33-28(32-24)39-6-5-20-21(17-39)30-19-29-20/h19H,5-18H2,1-4H3,(H,29,30)
InChIKeyYCWPPZJGYKMPKZ-UHFFFAOYSA-N
MW610.72 g/mol
LogP-0.23
Rot. Bonds11

About 4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one

4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one (PubChem CID 168726556) has the molecular formula C28H42N12O4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one
PubChem CID168726556
Molecular FormulaC28H42N12O4
Molecular Weight610.72 g/mol
Exact Mass610.35
IUPAC Name4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one
SMILESCOCCN(CCOC)c1nc(N2CCN(C)C(=O)C2)c2nc(N3CCc4nc[nH]c4C3)nc(N3CCN(OC)CC3)c2n1
InChIInChI=1S/C28H42N12O4/c1-35-7-8-38(18-22(35)41)26-24-23(31-27(34-26)37(13-15-42-2)14-16-43-3)25(36-9-11-40(44-4)12-10-36)33-28(32-24)39-6-5-20-21(17-39)30-19-29-20/h19H,5-18H2,1-4H3,(H,29,30)
InChIKeyYCWPPZJGYKMPKZ-UHFFFAOYSA-N
XLogP-0.23
TPSA144.44 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The IUPAC name of 4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one (CID 168726556) is 4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one.
What is the SMILES notation for 4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The canonical SMILES for 4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one is COCCN(CCOC)c1nc(N2CCN(C)C(=O)C2)c2nc(N3CCc4nc[nH]c4C3)nc(N3CCN(OC)CC3)c2n1.
What is the InChIKey of 4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one?
The InChIKey is YCWPPZJGYKMPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N12O4/c1-35-7-8-38(18-22(35)41)26-24-23(31-27(34-26)37(13-15-42-2)14-16-43-3)25(36-9-11-40(44-4)12-10-36)33-28(32-24)39-6-5-20-21(17-39)30-19-29-20/h19H,5-18H2,1-4H3,(H,29,30).
What are the key properties of 4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one?
4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one has a molecular weight of 610.72 g/mol, XLogP of -0.23, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(2-methoxyethyl)amino]-8-(4-methoxypiperazin-1-yl)-6-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1-methylpiperazin-2-one is sourced from PubChem (CID 168726556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).