1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea

C34H36N10O3 — CID 57334427

IUPAC1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ncc(-c6cnn(C)c6)cc5n4)cc3)cc2)CC1
InChIInChI=1S/C34H36N10O3/c1-41-11-13-44(14-12-41)33(45)24-5-9-28(10-6-24)38-34(46)37-27-7-3-23(4-8-27)31-39-29-19-25(26-21-36-42(2)22-26)20-35-30(29)32(40-31)43-15-17-47-18-16-43/h3-10,19-22H,11-18H2,1-2H3,(H2,37,38,46)
InChIKeyVQQBFXJEZXXBNA-UHFFFAOYSA-N
MW632.73 g/mol
LogP3.96
Rot. Bonds6

About 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea

1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 57334427) has the molecular formula C34H36N10O3 and a molecular weight of 632.73 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
PubChem CID57334427
Molecular FormulaC34H36N10O3
Molecular Weight632.73 g/mol
Exact Mass632.30
IUPAC Name1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ncc(-c6cnn(C)c6)cc5n4)cc3)cc2)CC1
InChIInChI=1S/C34H36N10O3/c1-41-11-13-44(14-12-41)33(45)24-5-9-28(10-6-24)38-34(46)37-27-7-3-23(4-8-27)31-39-29-19-25(26-21-36-42(2)22-26)20-35-30(29)32(40-31)43-15-17-47-18-16-43/h3-10,19-22H,11-18H2,1-2H3,(H2,37,38,46)
InChIKeyVQQBFXJEZXXBNA-UHFFFAOYSA-N
XLogP3.96
TPSA133.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.73
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 57334427) is 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea is CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5ncc(-c6cnn(C)c6)cc5n4)cc3)cc2)CC1.
What is the InChIKey of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is VQQBFXJEZXXBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N10O3/c1-41-11-13-44(14-12-41)33(45)24-5-9-28(10-6-24)38-34(46)37-27-7-3-23(4-8-27)31-39-29-19-25(26-21-36-42(2)22-26)20-35-30(29)32(40-31)43-15-17-47-18-16-43/h3-10,19-22H,11-18H2,1-2H3,(H2,37,38,46).
What are the key properties of 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea?
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 632.73 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazine-1-carbonyl)phenyl]-3-[4-[7-(1-methylpyrazol-4-yl)-4-morpholin-4-ylpyrido[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 57334427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).