2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine

C27H38N10 — CID 175875399

IUPAC2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCCN(CC)c1ccn(-c2ccccc2CNc2nc(N3CCC(N)CC3)nc3c2ncn3C(C)C)n1
InChIInChI=1S/C27H38N10/c1-5-34(6-2)23-13-16-37(33-23)22-10-8-7-9-20(22)17-29-25-24-26(36(18-30-24)19(3)4)32-27(31-25)35-14-11-21(28)12-15-35/h7-10,13,16,18-19,21H,5-6,11-12,14-15,17,28H2,1-4H3,(H,29,31,32)
InChIKeySNSATDOHXKCDBL-UHFFFAOYSA-N
MW502.67 g/mol
LogP3.98
Rot. Bonds9

About 2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine

2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 175875399) has the molecular formula C27H38N10 and a molecular weight of 502.67 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
PubChem CID175875399
Molecular FormulaC27H38N10
Molecular Weight502.67 g/mol
Exact Mass502.33
IUPAC Name2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine
SMILESCCN(CC)c1ccn(-c2ccccc2CNc2nc(N3CCC(N)CC3)nc3c2ncn3C(C)C)n1
InChIInChI=1S/C27H38N10/c1-5-34(6-2)23-13-16-37(33-23)22-10-8-7-9-20(22)17-29-25-24-26(36(18-30-24)19(3)4)32-27(31-25)35-14-11-21(28)12-15-35/h7-10,13,16,18-19,21H,5-6,11-12,14-15,17,28H2,1-4H3,(H,29,31,32)
InChIKeySNSATDOHXKCDBL-UHFFFAOYSA-N
XLogP3.98
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.67
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine (CID 175875399) is 2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine is CCN(CC)c1ccn(-c2ccccc2CNc2nc(N3CCC(N)CC3)nc3c2ncn3C(C)C)n1.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is SNSATDOHXKCDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N10/c1-5-34(6-2)23-13-16-37(33-23)22-10-8-7-9-20(22)17-29-25-24-26(36(18-30-24)19(3)4)32-27(31-25)35-14-11-21(28)12-15-35/h7-10,13,16,18-19,21H,5-6,11-12,14-15,17,28H2,1-4H3,(H,29,31,32).
What are the key properties of 2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine?
2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 502.67 g/mol, XLogP of 3.98, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-N-[[2-[3-(diethylamino)pyrazol-1-yl]phenyl]methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 175875399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).