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

C29H32ClN7O3 — CID 91519991

IUPACmethyl N-[4-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5Cl)CC4)c3n2)cc1
InChIInChI=1S/C29H32ClN7O3/c1-39-29(38)32-22-8-6-20(7-9-22)26-33-27(36-14-16-40-17-15-36)24-18-31-37(28(24)34-26)23-10-12-35(13-11-23)19-21-4-2-3-5-25(21)30/h2-9,18,23H,10-17,19H2,1H3,(H,32,38)
InChIKeySPHXOHMQEULNPZ-UHFFFAOYSA-N
MW562.07 g/mol
LogP5.00
Rot. Bonds6

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

methyl N-[4-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (PubChem CID 91519991) has the molecular formula C29H32ClN7O3 and a molecular weight of 562.07 g/mol. Its IUPAC name is methyl N-[4-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
PubChem CID91519991
Molecular FormulaC29H32ClN7O3
Molecular Weight562.07 g/mol
Exact Mass561.23
IUPAC Namemethyl N-[4-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5Cl)CC4)c3n2)cc1
InChIInChI=1S/C29H32ClN7O3/c1-39-29(38)32-22-8-6-20(7-9-22)26-33-27(36-14-16-40-17-15-36)24-18-31-37(28(24)34-26)23-10-12-35(13-11-23)19-21-4-2-3-5-25(21)30/h2-9,18,23H,10-17,19H2,1H3,(H,32,38)
InChIKeySPHXOHMQEULNPZ-UHFFFAOYSA-N
XLogP5.00
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.07
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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 N-[4-[1-[1-(dimethylcarbamoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 91608568
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-(2-methoxyethyl)urea
CID 25195789
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-ethoxyurea
CID 25196220
methyl N-[4-[1-[1-(2-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate
CID 90953115
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-[2-(dimethylamino)ethyl]urea
CID 25195893
4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylbenzamide
CID 154330418
1-[4-[1-[1-[(6-bromo-3-pyridinyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 25260914
[4-[1-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 68866313
methyl 4-[4-morpholin-4-yl-6-[4-[[4-(2-piperidin-1-ylethyl)phenyl]carbamoylamino]phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 69269493
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)urea
CID 68865981
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-[1-[(2-chlorophenyl)methyl]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-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate (CID 91519991) is methyl N-[4-[1-[1-[(2-chlorophenyl)methyl]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-chlorophenyl)methyl]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-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5ccccc5Cl)CC4)c3n2)cc1.
What is the InChIKey of methyl N-[4-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
The InChIKey is SPHXOHMQEULNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O3/c1-39-29(38)32-22-8-6-20(7-9-22)26-33-27(36-14-16-40-17-15-36)24-18-31-37(28(24)34-26)23-10-12-35(13-11-23)19-21-4-2-3-5-25(21)30/h2-9,18,23H,10-17,19H2,1H3,(H,32,38).
What are the key properties of methyl N-[4-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate?
methyl N-[4-[1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate has a molecular weight of 562.07 g/mol, XLogP of 5.00, 6 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-chlorophenyl)methyl]piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]carbamate is sourced from PubChem (CID 91519991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).