N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

C25H37N7O — CID 71223202

IUPACN-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCC(C)N1CCN(CCn2ncc3c(NC(=O)C45CC6CC(CC(C6)C4)C5)ncnc32)CC1
InChIInChI=1S/C25H37N7O/c1-17(2)31-6-3-30(4-7-31)5-8-32-23-21(15-28-32)22(26-16-27-23)29-24(33)25-12-18-9-19(13-25)11-20(10-18)14-25/h15-20H,3-14H2,1-2H3,(H,26,27,29,33)
InChIKeyFUXCOQUXSHPLRF-UHFFFAOYSA-N
MW451.62 g/mol
LogP3.01
Rot. Bonds6

About N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide

N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (PubChem CID 71223202) has the molecular formula C25H37N7O and a molecular weight of 451.62 g/mol. Its IUPAC name is N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
PubChem CID71223202
Molecular FormulaC25H37N7O
Molecular Weight451.62 g/mol
Exact Mass451.31
IUPAC NameN-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
SMILESCC(C)N1CCN(CCn2ncc3c(NC(=O)C45CC6CC(CC(C6)C4)C5)ncnc32)CC1
InChIInChI=1S/C25H37N7O/c1-17(2)31-6-3-30(4-7-31)5-8-32-23-21(15-28-32)22(26-16-27-23)29-24(33)25-12-18-9-19(13-25)11-20(10-18)14-25/h15-20H,3-14H2,1-2H3,(H,26,27,29,33)
InChIKeyFUXCOQUXSHPLRF-UHFFFAOYSA-N
XLogP3.01
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide (CID 71223202) is N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is CC(C)N1CCN(CCn2ncc3c(NC(=O)C45CC6CC(CC(C6)C4)C5)ncnc32)CC1.
What is the InChIKey of N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
The InChIKey is FUXCOQUXSHPLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O/c1-17(2)31-6-3-30(4-7-31)5-8-32-23-21(15-28-32)22(26-16-27-23)29-24(33)25-12-18-9-19(13-25)11-20(10-18)14-25/h15-20H,3-14H2,1-2H3,(H,26,27,29,33).
What are the key properties of N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide?
N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 71223202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).