4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one

C22H24ClN7O2 — CID 54191273

IUPAC4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one
SMILESO=C1CN(CC2CCN(c3ncc4ncnc(Nc5cccc(Cl)c5)c4n3)CC2)CCO1
InChIInChI=1S/C22H24ClN7O2/c23-16-2-1-3-17(10-16)27-21-20-18(25-14-26-21)11-24-22(28-20)30-6-4-15(5-7-30)12-29-8-9-32-19(31)13-29/h1-3,10-11,14-15H,4-9,12-13H2,(H,25,26,27)
InChIKeyPIRSYHDWVSCWHC-UHFFFAOYSA-N
MW453.93 g/mol
LogP2.89
Rot. Bonds5

About 4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one

4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one (PubChem CID 54191273) has the molecular formula C22H24ClN7O2 and a molecular weight of 453.93 g/mol. Its IUPAC name is 4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one.

Molecular Properties

Compound Name4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one
PubChem CID54191273
Molecular FormulaC22H24ClN7O2
Molecular Weight453.93 g/mol
Exact Mass453.17
IUPAC Name4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one
SMILESO=C1CN(CC2CCN(c3ncc4ncnc(Nc5cccc(Cl)c5)c4n3)CC2)CCO1
InChIInChI=1S/C22H24ClN7O2/c23-16-2-1-3-17(10-16)27-21-20-18(25-14-26-21)11-24-22(28-20)30-6-4-15(5-7-30)12-29-8-9-32-19(31)13-29/h1-3,10-11,14-15H,4-9,12-13H2,(H,25,26,27)
InChIKeyPIRSYHDWVSCWHC-UHFFFAOYSA-N
XLogP2.89
TPSA96.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.93
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one?
The IUPAC name of 4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one (CID 54191273) is 4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one.
What is the SMILES notation for 4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one?
The canonical SMILES for 4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one is O=C1CN(CC2CCN(c3ncc4ncnc(Nc5cccc(Cl)c5)c4n3)CC2)CCO1.
What is the InChIKey of 4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one?
The InChIKey is PIRSYHDWVSCWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O2/c23-16-2-1-3-17(10-16)27-21-20-18(25-14-26-21)11-24-22(28-20)30-6-4-15(5-7-30)12-29-8-9-32-19(31)13-29/h1-3,10-11,14-15H,4-9,12-13H2,(H,25,26,27).
What are the key properties of 4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one?
4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one has a molecular weight of 453.93 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-(3-chloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl]morpholin-2-one is sourced from PubChem (CID 54191273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).