tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate

C33H41N7O5S — CID 122490622

IUPACtert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate
SMILESCc1cc2c(cc1C1CCN(C(=O)OC(C)(C)C)CC1)OC(C)N2c1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
InChIInChI=1S/C33H41N7O5S/c1-19(2)46(42,43)28-11-9-8-10-25(28)35-29-24-18-34-38-30(24)37-31(36-29)40-21(4)44-27-17-23(20(3)16-26(27)40)22-12-14-39(15-13-22)32(41)45-33(5,6)7/h8-11,16-19,21-22H,12-15H2,1-7H3,(H2,34,35,36,37,38)
InChIKeyKDXYWFIUQQJLNI-UHFFFAOYSA-N
MW647.80 g/mol
LogP6.58
Rot. Bonds6

About tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate

tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate (PubChem CID 122490622) has the molecular formula C33H41N7O5S and a molecular weight of 647.80 g/mol. Its IUPAC name is tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate
PubChem CID122490622
Molecular FormulaC33H41N7O5S
Molecular Weight647.80 g/mol
Exact Mass647.29
IUPAC Nametert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate
SMILESCc1cc2c(cc1C1CCN(C(=O)OC(C)(C)C)CC1)OC(C)N2c1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1
InChIInChI=1S/C33H41N7O5S/c1-19(2)46(42,43)28-11-9-8-10-25(28)35-29-24-18-34-38-30(24)37-31(36-29)40-21(4)44-27-17-23(20(3)16-26(27)40)22-12-14-39(15-13-22)32(41)45-33(5,6)7/h8-11,16-19,21-22H,12-15H2,1-7H3,(H2,34,35,36,37,38)
InChIKeyKDXYWFIUQQJLNI-UHFFFAOYSA-N
XLogP6.58
TPSA142.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

CID 89140231
CID 89140231
6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25160544
6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 70961441
6-N-[2-methoxy-5-methyl-4-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 143876976
2-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-6-methyl-N-(2-propan-2-ylsulfinylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118964350
6-N-[5-methanimidoyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 142601778
tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate
CID 171094046
6-(2,5-dimethyl-6-piperidin-4-yl-2H-1,3-benzoxazol-3-yl)-3-methyl-N-(2-propan-2-ylsulfanylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine;N-methylmethanamine
CID 143876967
6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25254740
2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 158649375
6-N-[1-methyl-4-(1-methylpiperidin-4-yl)-6-propan-2-yloxycyclohexa-2,4-dien-1-yl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 170936621
2-N-[4-(1-ethylpiperidin-4-yl)-5-methyl-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 25159747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate (CID 122490622) is tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate is Cc1cc2c(cc1C1CCN(C(=O)OC(C)(C)C)CC1)OC(C)N2c1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cn[nH]c2n1.
What is the InChIKey of tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate?
The InChIKey is KDXYWFIUQQJLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O5S/c1-19(2)46(42,43)28-11-9-8-10-25(28)35-29-24-18-34-38-30(24)37-31(36-29)40-21(4)44-27-17-23(20(3)16-26(27)40)22-12-14-39(15-13-22)32(41)45-33(5,6)7/h8-11,16-19,21-22H,12-15H2,1-7H3,(H2,34,35,36,37,38).
What are the key properties of tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate?
tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate has a molecular weight of 647.80 g/mol, XLogP of 6.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2,5-dimethyl-3-[4-(2-propan-2-ylsulfonylanilino)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]-2H-1,3-benzoxazol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122490622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).