(3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid

C25H33N7O3 — CID 69272204

IUPAC(3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CCCN1C(=O)O
InChIInChI=1S/C25H33N7O3/c1-25(2,3)20-19(5-4-10-31(20)24(33)34)32-23-18(15-27-32)22(30-11-13-35-14-12-30)28-21(29-23)16-6-8-17(26)9-7-16/h6-9,15,19-20H,4-5,10-14,26H2,1-3H3,(H,33,34)/t19-,20?/m0/s1
InChIKeyAGDSYMUBWPHQNE-XJDOXCRVSA-N
MW479.59 g/mol
LogP3.64
Rot. Bonds3

About (3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid

(3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid (PubChem CID 69272204) has the molecular formula C25H33N7O3 and a molecular weight of 479.59 g/mol. Its IUPAC name is (3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
PubChem CID69272204
Molecular FormulaC25H33N7O3
Molecular Weight479.59 g/mol
Exact Mass479.26
IUPAC Name(3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CCCN1C(=O)O
InChIInChI=1S/C25H33N7O3/c1-25(2,3)20-19(5-4-10-31(20)24(33)34)32-23-18(15-27-32)22(30-11-13-35-14-12-30)28-21(29-23)16-6-8-17(26)9-7-16/h6-9,15,19-20H,4-5,10-14,26H2,1-3H3,(H,33,34)/t19-,20?/m0/s1
InChIKeyAGDSYMUBWPHQNE-XJDOXCRVSA-N
XLogP3.64
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.59
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[4-[4-morpholin-4-yl-1-(thian-4-yl)pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865284
2-[4-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]ethyl formate
CID 174589664
1-methyl-3-[4-[4-morpholin-4-yl-1-[(3S)-piperidin-3-yl]pyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68867726
[4-(4-morpholin-4-yl-1-piperidin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)phenyl] carbamate
CID 68866380
2-[4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]propanoic acid
CID 69274018
[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
[4-[1-(1-benzoylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68865060
4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N,N-dimethylbenzamide
CID 154330418
[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
4-(7-ethyl-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl)aniline
CID 46201892
phenyl 4-[6-[4-(methylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 68866548
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-1-(dimethylamino)urea
CID 68865981

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid (CID 69272204) is (3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid is CC(C)(C)C1[C@@H](n2ncc3c(N4CCOCC4)nc(-c4ccc(N)cc4)nc32)CCCN1C(=O)O.
What is the InChIKey of (3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
The InChIKey is AGDSYMUBWPHQNE-XJDOXCRVSA-N. The full InChI is InChI=1S/C25H33N7O3/c1-25(2,3)20-19(5-4-10-31(20)24(33)34)32-23-18(15-27-32)22(30-11-13-35-14-12-30)28-21(29-23)16-6-8-17(26)9-7-16/h6-9,15,19-20H,4-5,10-14,26H2,1-3H3,(H,33,34)/t19-,20?/m0/s1.
What are the key properties of (3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid?
(3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid has a molecular weight of 479.59 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[6-(4-aminophenyl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-1-yl]-2-tert-butylpiperidine-1-carboxylic acid is sourced from PubChem (CID 69272204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).