methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

C29H32N8O4 — CID 44605038

IUPACmethyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc32)CC1
InChIInChI=1S/C29H32N8O4/c1-40-29(39)36-13-11-23(12-14-36)37-27-24(19-30-37)26(35-15-17-41-18-16-35)33-25(34-27)20-7-9-22(10-8-20)32-28(38)31-21-5-3-2-4-6-21/h2-10,19,23H,11-18H2,1H3,(H2,31,32,38)
InChIKeyFIUDAJSOKHKCEH-UHFFFAOYSA-N
MW556.63 g/mol
LogP4.38
Rot. Bonds5

About methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate

methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (PubChem CID 44605038) has the molecular formula C29H32N8O4 and a molecular weight of 556.63 g/mol. Its IUPAC name is methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
PubChem CID44605038
Molecular FormulaC29H32N8O4
Molecular Weight556.63 g/mol
Exact Mass556.25
IUPAC Namemethyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc32)CC1
InChIInChI=1S/C29H32N8O4/c1-40-29(39)36-13-11-23(12-14-36)37-27-24(19-30-37)26(35-15-17-41-18-16-35)33-25(34-27)20-7-9-22(10-8-20)32-28(38)31-21-5-3-2-4-6-21/h2-10,19,23H,11-18H2,1H3,(H2,31,32,38)
InChIKeyFIUDAJSOKHKCEH-UHFFFAOYSA-N
XLogP4.38
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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CID 25260757
1-Methyl-3-{4-[4-morpholin-4-yl-1-(1-pyridin-3-ylmethyl-piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-phenyl}-urea
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1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
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Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate (CID 44605038) is methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is COC(=O)N1CCC(n2ncc3c(N4CCOCC4)nc(-c4ccc(NC(=O)Nc5ccccc5)cc4)nc32)CC1.
What is the InChIKey of methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
The InChIKey is FIUDAJSOKHKCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O4/c1-40-29(39)36-13-11-23(12-14-36)37-27-24(19-30-37)26(35-15-17-41-18-16-35)33-25(34-27)20-7-9-22(10-8-20)32-28(38)31-21-5-3-2-4-6-21/h2-10,19,23H,11-18H2,1H3,(H2,31,32,38).
What are the key properties of methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate?
methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate has a molecular weight of 556.63 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-morpholin-4-yl-6-[4-(phenylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 44605038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).