tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

C22H24N8O4 — CID 118519799

IUPACtert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H24N8O4/c1-22(2,3)34-21(32)29-9-8-12(10-29)30-18-15(17(23)24-11-25-18)16(28-30)19(31)27-20-26-13-6-4-5-7-14(13)33-20/h4-7,11-12H,8-10H2,1-3H3,(H2,23,24,25)(H,26,27,31)/t12-/m0/s1
InChIKeyNXXXKAVAACLVGH-LBPRGKRZSA-N
MW464.49 g/mol
LogP2.98
Rot. Bonds3

About tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 118519799) has the molecular formula C22H24N8O4 and a molecular weight of 464.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
PubChem CID118519799
Molecular FormulaC22H24N8O4
Molecular Weight464.49 g/mol
Exact Mass464.19
IUPAC Nametert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](n2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H24N8O4/c1-22(2,3)34-21(32)29-9-8-12(10-29)30-18-15(17(23)24-11-25-18)16(28-30)19(31)27-20-26-13-6-4-5-7-14(13)33-20/h4-7,11-12H,8-10H2,1-3H3,(H2,23,24,25)(H,26,27,31)/t12-/m0/s1
InChIKeyNXXXKAVAACLVGH-LBPRGKRZSA-N
XLogP2.98
TPSA154.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-amino-N-(1,3-benzoxazol-2-yl)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519784
bis(4-amino-N-(1,3-benzoxazol-2-yl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide);(E)-but-2-enedioic acid
CID 126569708
4-amino-N-(5-hydroxy-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 163726359
tert-butyl (3R)-3-[4-amino-5-[(5-chloro-1,3-benzoxazol-2-yl)carbamoyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 118519829
4-amino-N-(5-fluoro-1,3-benzoxazol-2-yl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 118519833
tert-butyl (3R)-3-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidine-1-carboxylate
CID 126660812
4-amino-1-[(3R)-1-but-2-enoylpyrrolidin-3-yl]-N-(5-chloro-1,3-benzoxazol-2-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 154358263
tert-butyl (3R)-3-[4-amino-3-[(5-fluoro-1,3-benzoxazol-2-yl)carbamoyl]-7-methylpyrazolo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 146608325
2-[4-[(E)-4-[(3R)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-oxobut-2-enyl]piperazin-1-yl]ethyl-tert-butylcarbamic acid
CID 118519910
tert-butyl (3R)-3-[4-amino-3-[(6-bromo-1,3-benzoxazol-2-yl)carbamoyl]pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 142749932
tert-butyl (3S)-3-(1,3-benzoxazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629265
tert-butyl 3-[4-amino-3-(4-aminophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate
CID 66990874

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate (CID 118519799) is tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(C(=O)Nc3nc4ccccc4o3)c3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is NXXXKAVAACLVGH-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H24N8O4/c1-22(2,3)34-21(32)29-9-8-12(10-29)30-18-15(17(23)24-11-25-18)16(28-30)19(31)27-20-26-13-6-4-5-7-14(13)33-20/h4-7,11-12H,8-10H2,1-3H3,(H2,23,24,25)(H,26,27,31)/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 464.49 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-amino-3-(1,3-benzoxazol-2-ylcarbamoyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118519799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).