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

C25H33ClN8O4 — CID 46202466

IUPACmethyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
SMILESCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)[C@H](C)N)CC2)cc1.Cl
InChIInChI=1S/C25H32N8O4.ClH/c1-16(26)23(34)31-9-7-19(8-10-31)33-22-20(15-27-33)21(29-24(30-22)32-11-13-37-14-12-32)17-3-5-18(6-4-17)28-25(35)36-2;/h3-6,15-16,19H,7-14,26H2,1-2H3,(H,28,35);1H/t16-;/m0./s1
InChIKeySOXZGYDJFQXLRX-NTISSMGPSA-N
MW545.04 g/mol
LogP2.44
Rot. Bonds5

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

methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride (PubChem CID 46202466) has the molecular formula C25H33ClN8O4 and a molecular weight of 545.04 g/mol. Its IUPAC name is methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Namemethyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
PubChem CID46202466
Molecular FormulaC25H33ClN8O4
Molecular Weight545.04 g/mol
Exact Mass544.23
IUPAC Namemethyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride
SMILESCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)[C@H](C)N)CC2)cc1.Cl
InChIInChI=1S/C25H32N8O4.ClH/c1-16(26)23(34)31-9-7-19(8-10-31)33-22-20(15-27-33)21(29-24(30-22)32-11-13-37-14-12-32)17-3-5-18(6-4-17)28-25(35)36-2;/h3-6,15-16,19H,7-14,26H2,1-2H3,(H,28,35);1H/t16-;/m0./s1
InChIKeySOXZGYDJFQXLRX-NTISSMGPSA-N
XLogP2.44
TPSA140.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.04
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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CID 46206013
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
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CID 90953115
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CID 69272280
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 46202140
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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride?
The IUPAC name of 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) is methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride.
What is the SMILES notation for methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride?
The canonical SMILES for methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride is COC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)[C@H](C)N)CC2)cc1.Cl.
What is the InChIKey of methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride?
The InChIKey is SOXZGYDJFQXLRX-NTISSMGPSA-N. The full InChI is InChI=1S/C25H32N8O4.ClH/c1-16(26)23(34)31-9-7-19(8-10-31)33-22-20(15-27-33)21(29-24(30-22)32-11-13-37-14-12-32)17-3-5-18(6-4-17)28-25(35)36-2;/h3-6,15-16,19H,7-14,26H2,1-2H3,(H,28,35);1H/t16-;/m0./s1.
What are the key properties of methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride?
methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride has a molecular weight of 545.04 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 46202466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).