1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C21H31ClN8 — CID 167985238

IUPAC1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(CC(C)C)c(Cl)c1C1CCCN1c1nc(N)c2cnn(C(C)(C)C)c2n1
InChIInChI=1S/C21H31ClN8/c1-12(2)11-29-17(22)16(13(3)27-29)15-8-7-9-28(15)20-25-18(23)14-10-24-30(19(14)26-20)21(4,5)6/h10,12,15H,7-9,11H2,1-6H3,(H2,23,25,26)
InChIKeyMGNVXIXWXXOBFP-UHFFFAOYSA-N
MW430.99 g/mol
LogP4.32
Rot. Bonds4

About 1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 167985238) has the molecular formula C21H31ClN8 and a molecular weight of 430.99 g/mol. Its IUPAC name is 1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID167985238
Molecular FormulaC21H31ClN8
Molecular Weight430.99 g/mol
Exact Mass430.24
IUPAC Name1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(CC(C)C)c(Cl)c1C1CCCN1c1nc(N)c2cnn(C(C)(C)C)c2n1
InChIInChI=1S/C21H31ClN8/c1-12(2)11-29-17(22)16(13(3)27-29)15-8-7-9-28(15)20-25-18(23)14-10-24-30(19(14)26-20)21(4,5)6/h10,12,15H,7-9,11H2,1-6H3,(H2,23,25,26)
InChIKeyMGNVXIXWXXOBFP-UHFFFAOYSA-N
XLogP4.32
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.99
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-bromo-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-2-methylpyridine
CID 167978780
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-ethyl-2-methylpyrimidine
CID 133472487
2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-1H-imidazo[4,5-b]pyridine
CID 167792605
2-chloro-4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 167819991
2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-6-(3,5-dimethylpyrazol-1-yl)pyrazine
CID 133361873
6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 133361895
methyl 6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazine-2-carboxylate
CID 167815516
4-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-nitrobenzenesulfonamide
CID 133361893
2-chloro-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7H-purine
CID 167976285
7-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-3-ethyltriazolo[4,5-d]pyrimidine
CID 167912758
2-amino-1-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]propan-1-one
CID 122140242
2-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133361899

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 167985238) is 1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Cc1nn(CC(C)C)c(Cl)c1C1CCCN1c1nc(N)c2cnn(C(C)(C)C)c2n1.
What is the InChIKey of 1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MGNVXIXWXXOBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN8/c1-12(2)11-29-17(22)16(13(3)27-29)15-8-7-9-28(15)20-25-18(23)14-10-24-30(19(14)26-20)21(4,5)6/h10,12,15H,7-9,11H2,1-6H3,(H2,23,25,26).
What are the key properties of 1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 430.99 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-[2-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]pyrrolidin-1-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167985238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).