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

C20H27N9O2S — CID 46206013

IUPAC2-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
SMILESCC(N)C(=O)N1CCC(n2ncc3c(-c4csc(N)n4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C20H27N9O2S/c1-12(21)18(30)27-4-2-13(3-5-27)29-17-14(10-23-29)16(15-11-32-19(22)24-15)25-20(26-17)28-6-8-31-9-7-28/h10-13H,2-9,21H2,1H3,(H2,22,24)
InChIKeyOFGDEOZAXSJDOA-UHFFFAOYSA-N
MW457.56 g/mol
LogP0.88
Rot. Bonds4

About 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

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 (PubChem CID 46206013) has the molecular formula C20H27N9O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID46206013
Molecular FormulaC20H27N9O2S
Molecular Weight457.56 g/mol
Exact Mass457.20
IUPAC Name2-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
SMILESCC(N)C(=O)N1CCC(n2ncc3c(-c4csc(N)n4)nc(N4CCOCC4)nc32)CC1
InChIInChI=1S/C20H27N9O2S/c1-12(21)18(30)27-4-2-13(3-5-27)29-17-14(10-23-29)16(15-11-32-19(22)24-15)25-20(26-17)28-6-8-31-9-7-28/h10-13H,2-9,21H2,1H3,(H2,22,24)
InChIKeyOFGDEOZAXSJDOA-UHFFFAOYSA-N
XLogP0.88
TPSA141.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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 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
(2S)-2-amino-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]propan-1-one
CID 58285310
[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 46202140
benzyl 4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 58514323
N-[4-(1-cyclopentyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)phenyl]formamide
CID 88890614
bis([4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone);5-(6-morpholin-4-yl-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)pyrimidin-2-amine;pyridine-3-carboxylic acid;hydrochloride
CID 159616793
(2R)-2-amino-1-(4-morpholin-4-ylpiperidin-1-yl)propan-1-one
CID 129371509
N-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]prop-2-enamide
CID 69272280
[(2S)-1-[3-[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylpurin-9-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 58285255
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
1-(2-hydroxyethyl)-3-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]urea
CID 68837498
1-[4-[1-[1-(2-methylpropanoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-pyridin-2-ylurea
CID 68868081

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(N)C(=O)N1CCC(n2ncc3c(-c4csc(N)n4)nc(N4CCOCC4)nc32)CC1.
What is the InChIKey of 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?
The InChIKey is OFGDEOZAXSJDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N9O2S/c1-12(21)18(30)27-4-2-13(3-5-27)29-17-14(10-23-29)16(15-11-32-19(22)24-15)25-20(26-17)28-6-8-31-9-7-28/h10-13H,2-9,21H2,1H3,(H2,22,24).
What are the key properties of 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?
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 has a molecular weight of 457.56 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46206013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).