tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate

C24H35N9O2 — CID 127052540

IUPACtert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate
SMILESCN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)nc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H35N9O2/c1-24(2,3)35-23(34)29-18-7-6-16(14-26-18)20-19-21(25)27-15-28-22(19)33(30-20)13-12-32-10-8-17(9-11-32)31(4)5/h6-7,14-15,17H,8-13H2,1-5H3,(H2,25,27,28)(H,26,29,34)
InChIKeyZKFMFCRZCHINQK-UHFFFAOYSA-N
MW481.61 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate

tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate (PubChem CID 127052540) has the molecular formula C24H35N9O2 and a molecular weight of 481.61 g/mol. Its IUPAC name is tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate
PubChem CID127052540
Molecular FormulaC24H35N9O2
Molecular Weight481.61 g/mol
Exact Mass481.29
IUPAC Nametert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate
SMILESCN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)nc3)c3c(N)ncnc32)CC1
InChIInChI=1S/C24H35N9O2/c1-24(2,3)35-23(34)29-18-7-6-16(14-26-18)20-19-21(25)27-15-28-22(19)33(30-20)13-12-32-10-8-17(9-11-32)31(4)5/h6-7,14-15,17H,8-13H2,1-5H3,(H2,25,27,28)(H,26,29,34)
InChIKeyZKFMFCRZCHINQK-UHFFFAOYSA-N
XLogP2.84
TPSA127.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate (CID 127052540) is tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate is CN(C)C1CCN(CCn2nc(-c3ccc(NC(=O)OC(C)(C)C)nc3)c3c(N)ncnc32)CC1.
What is the InChIKey of tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate?
The InChIKey is ZKFMFCRZCHINQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N9O2/c1-24(2,3)35-23(34)29-18-7-6-16(14-26-18)20-19-21(25)27-15-28-22(19)33(30-20)13-12-32-10-8-17(9-11-32)31(4)5/h6-7,14-15,17H,8-13H2,1-5H3,(H2,25,27,28)(H,26,29,34).
What are the key properties of tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate has a molecular weight of 481.61 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[4-amino-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 127052540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).