3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C27H33N9O — CID 177160658

IUPAC3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C(C)N1CCC(c2cnc(-c3c(-c4nn(C(C)C)c5ncnc(N)c45)noc3C3CC3)nc2C)CC1
InChIInChI=1S/C27H33N9O/c1-14(2)35-10-8-17(9-11-35)19-12-29-26(32-16(19)5)20-23(34-37-24(20)18-6-7-18)22-21-25(28)30-13-31-27(21)36(33-22)15(3)4/h12-13,15,17-18H,1,6-11H2,2-5H3,(H2,28,30,31)
InChIKeyNWZIMEDTCBNJOG-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.00
Rot. Bonds6

About 3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 177160658) has the molecular formula C27H33N9O and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID177160658
Molecular FormulaC27H33N9O
Molecular Weight499.62 g/mol
Exact Mass499.28
IUPAC Name3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=C(C)N1CCC(c2cnc(-c3c(-c4nn(C(C)C)c5ncnc(N)c45)noc3C3CC3)nc2C)CC1
InChIInChI=1S/C27H33N9O/c1-14(2)35-10-8-17(9-11-35)19-12-29-26(32-16(19)5)20-23(34-37-24(20)18-6-7-18)22-21-25(28)30-13-31-27(21)36(33-22)15(3)4/h12-13,15,17-18H,1,6-11H2,2-5H3,(H2,28,30,31)
InChIKeyNWZIMEDTCBNJOG-UHFFFAOYSA-N
XLogP5.00
TPSA124.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

3-(5-cyclopropyl-4-pyrimidin-2-yl-1,2-oxazol-3-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139331397
ethane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopentyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 177160976
2-[4-[4-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]triazol-1-yl]piperidine-1-carbonyl]oxyacetic acid
CID 177161013
(3R)-3-[2-[3-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]pyrrolidine-1-carboxylic acid
CID 177160365
[4-[2-[4-[2,6-difluoro-4-(methylamino)phenyl]piperazin-1-yl]ethyl]cyclohexyl] 4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidine-1-carboxylate
CID 177160335
6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-N-cyclohex-3-en-1-ylpyridazine-3-carboxamide
CID 177160301
CID 177160298
CID 177160298
3-[5-(1-methylcyclopropyl)-4-(5-propan-2-ylpyrimidin-2-yl)-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 177161001
1-tert-butyl-3-[5-cyclopropyl-4-(5-piperidin-4-yl-2-pyridinyl)-1,2-oxazol-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 177160559
3-[4-[4-[8-[4-[6-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]-3-pyridinyl]piperidin-1-yl]-8-oxooctyl]piperazin-1-yl]-3-fluoroanilino]-5-methylpyrrolidin-2-one
CID 177160587
3-[4-[4-[[1-[3-[[4-[2-[3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-5-cyclopropyl-1,2-oxazol-4-yl]pyrimidin-5-yl]piperidin-1-yl]-hydroxymethoxy]propanoyl]piperidin-4-yl]methyl]piperazin-1-yl]-3,5-difluoroanilino]piperidine-2,6-dione
CID 177160343
3-[4-methyl-1-(oxan-2-yl)pyrazol-5-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139331005

Frequently Asked Questions

What is the IUPAC name of 3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 177160658) is 3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is C=C(C)N1CCC(c2cnc(-c3c(-c4nn(C(C)C)c5ncnc(N)c45)noc3C3CC3)nc2C)CC1.
What is the InChIKey of 3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is NWZIMEDTCBNJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O/c1-14(2)35-10-8-17(9-11-35)19-12-29-26(32-16(19)5)20-23(34-37-24(20)18-6-7-18)22-21-25(28)30-13-31-27(21)36(33-22)15(3)4/h12-13,15,17-18H,1,6-11H2,2-5H3,(H2,28,30,31).
What are the key properties of 3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 499.62 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyclopropyl-4-[4-methyl-5-(1-prop-1-en-2-ylpiperidin-4-yl)pyrimidin-2-yl]-1,2-oxazol-3-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 177160658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).