1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea

C34H40N10O4 — CID 163563350

IUPAC1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea
SMILESCCN1CCN(C(O)c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)Nc5ccccc5OC)ccc3C)C4)cn2)CC1
InChIInChI=1S/C34H40N10O4/c1-5-42-14-16-43(17-15-42)31(45)27-13-12-25(20-35-27)37-32-36-19-23-21-44(34(47)41(3)30(23)40-32)28-18-24(11-10-22(28)2)38-33(46)39-26-8-6-7-9-29(26)48-4/h6-13,18-20,31,45H,5,14-17,21H2,1-4H3,(H,36,37,40)(H2,38,39,46)
InChIKeyFTDMFFCWLCEOPE-UHFFFAOYSA-N
MW652.76 g/mol
LogP4.78
Rot. Bonds9

About 1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea

1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea (PubChem CID 163563350) has the molecular formula C34H40N10O4 and a molecular weight of 652.76 g/mol. Its IUPAC name is 1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea
PubChem CID163563350
Molecular FormulaC34H40N10O4
Molecular Weight652.76 g/mol
Exact Mass652.32
IUPAC Name1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea
SMILESCCN1CCN(C(O)c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)Nc5ccccc5OC)ccc3C)C4)cn2)CC1
InChIInChI=1S/C34H40N10O4/c1-5-42-14-16-43(17-15-42)31(45)27-13-12-25(20-35-27)37-32-36-19-23-21-44(34(47)41(3)30(23)40-32)28-18-24(11-10-22(28)2)38-33(46)39-26-8-6-7-9-29(26)48-4/h6-13,18-20,31,45H,5,14-17,21H2,1-4H3,(H,36,37,40)(H2,38,39,46)
InChIKeyFTDMFFCWLCEOPE-UHFFFAOYSA-N
XLogP4.78
TPSA151.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.76
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea (CID 163563350) is 1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea is CCN1CCN(C(O)c2ccc(Nc3ncc4c(n3)N(C)C(=O)N(c3cc(NC(=O)Nc5ccccc5OC)ccc3C)C4)cn2)CC1.
What is the InChIKey of 1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea?
The InChIKey is FTDMFFCWLCEOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N10O4/c1-5-42-14-16-43(17-15-42)31(45)27-13-12-25(20-35-27)37-32-36-19-23-21-44(34(47)41(3)30(23)40-32)28-18-24(11-10-22(28)2)38-33(46)39-26-8-6-7-9-29(26)48-4/h6-13,18-20,31,45H,5,14-17,21H2,1-4H3,(H,36,37,40)(H2,38,39,46).
What are the key properties of 1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea?
1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea has a molecular weight of 652.76 g/mol, XLogP of 4.78, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[[6-[(4-ethylpiperazin-1-yl)-hydroxymethyl]-3-pyridinyl]amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 163563350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).