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

C25H32N8O4 — CID 46202467

IUPACmethyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)[C@H](C)N)CC2)cc1
InChIInChI=1S/C25H32N8O4/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)/t16-/m0/s1
InChIKeyAJWLJYZASWRNPO-INIZCTEOSA-N
MW508.58 g/mol
LogP2.02
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

methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate (PubChem CID 46202467) has the molecular formula C25H32N8O4 and a molecular weight of 508.58 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.

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
PubChem CID46202467
Molecular FormulaC25H32N8O4
Molecular Weight508.58 g/mol
Exact Mass508.25
IUPAC Namemethyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)[C@H](C)N)CC2)cc1
InChIInChI=1S/C25H32N8O4/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)/t16-/m0/s1
InChIKeyAJWLJYZASWRNPO-INIZCTEOSA-N
XLogP2.02
TPSA140.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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?
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 (CID 46202467) is methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate.
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?
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 is COC(=O)Nc1ccc(-c2nc(N3CCOCC3)nc3c2cnn3C2CCN(C(=O)[C@H](C)N)CC2)cc1.
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?
The InChIKey is AJWLJYZASWRNPO-INIZCTEOSA-N. The full InChI is InChI=1S/C25H32N8O4/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)/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?
methyl N-[4-[1-[1-[(2S)-2-aminopropanoyl]piperidin-4-yl]-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]phenyl]carbamate has a molecular weight of 508.58 g/mol, XLogP of 2.02, 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 is sourced from PubChem (CID 46202467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).