N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide

C21H35N7O — CID 117084509

IUPACN,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide
SMILESCCCNc1ncnc2c1nc(N1CCCC(C(=O)N(CC)CC)C1)n2C(C)C
InChIInChI=1S/C21H35N7O/c1-6-11-22-18-17-19(24-14-23-18)28(15(4)5)21(25-17)27-12-9-10-16(13-27)20(29)26(7-2)8-3/h14-16H,6-13H2,1-5H3,(H,22,23,24)
InChIKeyQXVJKMAMMJAINF-UHFFFAOYSA-N
MW401.56 g/mol
LogP3.31
Rot. Bonds8

About N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide

N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide (PubChem CID 117084509) has the molecular formula C21H35N7O and a molecular weight of 401.56 g/mol. Its IUPAC name is N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide
PubChem CID117084509
Molecular FormulaC21H35N7O
Molecular Weight401.56 g/mol
Exact Mass401.29
IUPAC NameN,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide
SMILESCCCNc1ncnc2c1nc(N1CCCC(C(=O)N(CC)CC)C1)n2C(C)C
InChIInChI=1S/C21H35N7O/c1-6-11-22-18-17-19(24-14-23-18)28(15(4)5)21(25-17)27-12-9-10-16(13-27)20(29)26(7-2)8-3/h14-16H,6-13H2,1-5H3,(H,22,23,24)
InChIKeyQXVJKMAMMJAINF-UHFFFAOYSA-N
XLogP3.31
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide?
The IUPAC name of N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide (CID 117084509) is N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide.
What is the SMILES notation for N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide?
The canonical SMILES for N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide is CCCNc1ncnc2c1nc(N1CCCC(C(=O)N(CC)CC)C1)n2C(C)C.
What is the InChIKey of N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide?
The InChIKey is QXVJKMAMMJAINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N7O/c1-6-11-22-18-17-19(24-14-23-18)28(15(4)5)21(25-17)27-12-9-10-16(13-27)20(29)26(7-2)8-3/h14-16H,6-13H2,1-5H3,(H,22,23,24).
What are the key properties of N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide?
N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide has a molecular weight of 401.56 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-[9-propan-2-yl-6-(propylamino)purin-8-yl]piperidine-3-carboxamide is sourced from PubChem (CID 117084509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).