methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

C29H30FN7O4 — CID 90953115

IUPACmethyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccccc5F)CC4)c3n2)cc1
InChIInChI=1S/C29H30FN7O4/c1-40-29(39)32-20-8-6-19(7-9-20)25-33-26(35-14-16-41-17-15-35)23-18-31-37(27(23)34-25)21-10-12-36(13-11-21)28(38)22-4-2-3-5-24(22)30/h2-9,18,21H,10-17H2,1H3,(H,32,39)
InChIKeyPBISOTGHDXKWOV-UHFFFAOYSA-N
MW559.60 g/mol
LogP4.12
Rot. Bonds5

About methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate

methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 90953115) has the molecular formula C29H30FN7O4 and a molecular weight of 559.60 g/mol. Its IUPAC name is methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
PubChem CID90953115
Molecular FormulaC29H30FN7O4
Molecular Weight559.60 g/mol
Exact Mass559.23
IUPAC Namemethyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccccc5F)CC4)c3n2)cc1
InChIInChI=1S/C29H30FN7O4/c1-40-29(39)32-20-8-6-19(7-9-20)25-33-26(35-14-16-41-17-15-35)23-18-31-37(27(23)34-25)21-10-12-36(13-11-21)28(38)22-4-2-3-5-24(22)30/h2-9,18,21H,10-17H2,1H3,(H,32,39)
InChIKeyPBISOTGHDXKWOV-UHFFFAOYSA-N
XLogP4.12
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

methyl N-[4-[1-[1-(dimethylcarbamoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91608568
methyl 4-[6-[4-[(4-fluorophenoxy)carbonylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866660
[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865060
methyl N-[4-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91519991
methyl N-[4-[1-[1-[(6-fluoro-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91317445
methyl 4-[6-[4-[(3-fluoro-4-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 69274091
methyl 4-[6-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866692
[4-[4-morpholin-4-yl-1-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 87647347
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548
[4-[1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-methylcarbamic acid
CID 69272576
propan-2-yl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44605249
4-[6-[4-[(6-fluoro-3-pyridinyl)carbamoylamino]phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylic acid
CID 68866728

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (CID 90953115) is methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)c5ccccc5F)CC4)c3n2)cc1.
What is the InChIKey of methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
The InChIKey is PBISOTGHDXKWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN7O4/c1-40-29(39)32-20-8-6-19(7-9-20)25-33-26(35-14-16-41-17-15-35)23-18-31-37(27(23)34-25)21-10-12-36(13-11-21)28(38)22-4-2-3-5-24(22)30/h2-9,18,21H,10-17H2,1H3,(H,32,39).
What are the key properties of methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 559.60 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 90953115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).