tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate

C32H38FN9O4 — CID 22347380

IUPACtert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCc1cccc(NC(=O)Nc2ccc(-c3nn(C4CCN(C(=O)CN(C)C(=O)OC(C)(C)C)CC4)c4ncnc(N)c34)cc2F)c1
InChIInChI=1S/C32H38FN9O4/c1-19-7-6-8-21(15-19)37-30(44)38-24-10-9-20(16-23(24)33)27-26-28(34)35-18-36-29(26)42(39-27)22-11-13-41(14-12-22)25(43)17-40(5)31(45)46-32(2,3)4/h6-10,15-16,18,22H,11-14,17H2,1-5H3,(H2,34,35,36)(H2,37,38,44)
InChIKeyDKSRXLPPUQOFGD-UHFFFAOYSA-N
MW631.71 g/mol
LogP5.20
Rot. Bonds6

About tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate

tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate (PubChem CID 22347380) has the molecular formula C32H38FN9O4 and a molecular weight of 631.71 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate
PubChem CID22347380
Molecular FormulaC32H38FN9O4
Molecular Weight631.71 g/mol
Exact Mass631.30
IUPAC Nametert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate
SMILESCc1cccc(NC(=O)Nc2ccc(-c3nn(C4CCN(C(=O)CN(C)C(=O)OC(C)(C)C)CC4)c4ncnc(N)c34)cc2F)c1
InChIInChI=1S/C32H38FN9O4/c1-19-7-6-8-21(15-19)37-30(44)38-24-10-9-20(16-23(24)33)27-26-28(34)35-18-36-29(26)42(39-27)22-11-13-41(14-12-22)25(43)17-40(5)31(45)46-32(2,3)4/h6-10,15-16,18,22H,11-14,17H2,1-5H3,(H2,34,35,36)(H2,37,38,44)
InChIKeyDKSRXLPPUQOFGD-UHFFFAOYSA-N
XLogP5.20
TPSA160.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate (CID 22347380) is tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate is Cc1cccc(NC(=O)Nc2ccc(-c3nn(C4CCN(C(=O)CN(C)C(=O)OC(C)(C)C)CC4)c4ncnc(N)c34)cc2F)c1.
What is the InChIKey of tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
The InChIKey is DKSRXLPPUQOFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN9O4/c1-19-7-6-8-21(15-19)37-30(44)38-24-10-9-20(16-23(24)33)27-26-28(34)35-18-36-29(26)42(39-27)22-11-13-41(14-12-22)25(43)17-40(5)31(45)46-32(2,3)4/h6-10,15-16,18,22H,11-14,17H2,1-5H3,(H2,34,35,36)(H2,37,38,44).
What are the key properties of tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate?
tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate has a molecular weight of 631.71 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-amino-3-[3-fluoro-4-[(3-methylphenyl)carbamoylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethyl]-N-methylcarbamate is sourced from PubChem (CID 22347380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).