methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride

C25H33ClN8O4 — CID 67454515

IUPACmethyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
SMILESCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3n[nH]c(C4CCN(C(=O)[C@H](C)N)CC4)c23)cc1.Cl
InChIInChI=1S/C25H32N8O4.ClH/c1-15(26)23(34)32-9-7-17(8-10-32)21-19-20(16-3-5-18(6-4-16)27-25(35)36-2)28-24(29-22(19)31-30-21)33-11-13-37-14-12-33;/h3-6,15,17H,7-14,26H2,1-2H3,(H,27,35)(H,28,29,30,31);1H/t15-;/m0./s1
InChIKeyZOOSLECRPCKYHS-RSAXXLAASA-N
MW545.04 g/mol
LogP2.51
Rot. Bonds5

About methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride

methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride (PubChem CID 67454515) has the molecular formula C25H33ClN8O4 and a molecular weight of 545.04 g/mol. Its IUPAC name is methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
PubChem CID67454515
Molecular FormulaC25H33ClN8O4
Molecular Weight545.04 g/mol
Exact Mass544.23
IUPAC Namemethyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
SMILESCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3n[nH]c(C4CCN(C(=O)[C@H](C)N)CC4)c23)cc1.Cl
InChIInChI=1S/C25H32N8O4.ClH/c1-15(26)23(34)32-9-7-17(8-10-32)21-19-20(16-3-5-18(6-4-16)27-25(35)36-2)28-24(29-22(19)31-30-21)33-11-13-37-14-12-33;/h3-6,15,17H,7-14,26H2,1-2H3,(H,27,35)(H,28,29,30,31);1H/t15-;/m0./s1
InChIKeyZOOSLECRPCKYHS-RSAXXLAASA-N
XLogP2.51
TPSA151.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride with MolForge

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Related Compounds

methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
CID 46202466
ethyl 4-[4-[4-(methylcarbamoylamino)phenyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclohexane-1-carboxylate
CID 67470085
1-[4-[3-[4-(hydroxymethyl)cyclohexyl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]-3-methylurea
CID 67469991
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-3-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 67004771
7-[6-morpholin-4-yl-3-(oxan-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]quinazolin-2-amine
CID 67458073
1-methyl-3-[4-(6-morpholin-4-yl-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]urea
CID 67470088
2-amino-1-[4-[4-(2-amino-1,3-thiazol-4-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
CID 46206013
(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one
CID 58285310
1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-ethylurea
CID 44514481
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-[[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]carbamoylamino]benzoyl]piperidine-4-carboxamide
CID 166634213
(2R)-2-amino-1-morpholin-4-ylpropan-1-one;hydrochloride
CID 156637014

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride?
The IUPAC name of methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride (CID 67454515) is methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride is COC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3n[nH]c(C4CCN(C(=O)[C@H](C)N)CC4)c23)cc1.Cl.
What is the InChIKey of methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride?
The InChIKey is ZOOSLECRPCKYHS-RSAXXLAASA-N. The full InChI is InChI=1S/C25H32N8O4.ClH/c1-15(26)23(34)32-9-7-17(8-10-32)21-19-20(16-3-5-18(6-4-16)27-25(35)36-2)28-24(29-22(19)31-30-21)33-11-13-37-14-12-33;/h3-6,15,17H,7-14,26H2,1-2H3,(H,27,35)(H,28,29,30,31);1H/t15-;/m0./s1.
What are the key properties of methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride?
methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride has a molecular weight of 545.04 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[3-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-yl-2H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 67454515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).