tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate

C22H29F2N9O2 — CID 21035678

IUPACtert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1nc(N)nc2c1cnn2CCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H29F2N9O2/c1-22(2,3)35-21(34)30-29-18-15-13-26-33(19(15)28-20(25)27-18)11-8-31-6-9-32(10-7-31)17-5-4-14(23)12-16(17)24/h4-5,12-13H,6-11H2,1-3H3,(H,30,34)(H3,25,27,28,29)
InChIKeyWKJPYROXOAVSPE-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.36
Rot. Bonds6

About tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate

tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate (PubChem CID 21035678) has the molecular formula C22H29F2N9O2 and a molecular weight of 489.53 g/mol. Its IUPAC name is tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate
PubChem CID21035678
Molecular FormulaC22H29F2N9O2
Molecular Weight489.53 g/mol
Exact Mass489.24
IUPAC Nametert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNc1nc(N)nc2c1cnn2CCN1CCN(c2ccc(F)cc2F)CC1
InChIInChI=1S/C22H29F2N9O2/c1-22(2,3)35-21(34)30-29-18-15-13-26-33(19(15)28-20(25)27-18)11-8-31-6-9-32(10-7-31)17-5-4-14(23)12-16(17)24/h4-5,12-13H,6-11H2,1-3H3,(H,30,34)(H3,25,27,28,29)
InChIKeyWKJPYROXOAVSPE-UHFFFAOYSA-N
XLogP2.36
TPSA126.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate (CID 21035678) is tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate is CC(C)(C)OC(=O)NNc1nc(N)nc2c1cnn2CCN1CCN(c2ccc(F)cc2F)CC1.
What is the InChIKey of tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate?
The InChIKey is WKJPYROXOAVSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N9O2/c1-22(2,3)35-21(34)30-29-18-15-13-26-33(19(15)28-20(25)27-18)11-8-31-6-9-32(10-7-31)17-5-4-14(23)12-16(17)24/h4-5,12-13H,6-11H2,1-3H3,(H,30,34)(H3,25,27,28,29).
What are the key properties of tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate?
tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate has a molecular weight of 489.53 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-amino-1-[2-[4-(2,4-difluorophenyl)piperazin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]carbamate is sourced from PubChem (CID 21035678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).