1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide

C26H26Cl3N7O — CID 58721773

IUPAC1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide
SMILESCC(C)NC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H26Cl3N7O/c1-15(2)34-26(25(30)37)9-11-35(12-10-26)23-21-24(32-14-31-23)36(18-6-3-16(27)4-7-18)22(33-21)19-8-5-17(28)13-20(19)29/h3-8,13-15,34H,9-12H2,1-2H3,(H2,30,37)
InChIKeyNSMMGPKVDFIDON-UHFFFAOYSA-N
MW558.90 g/mol
LogP5.26
Rot. Bonds6

About 1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide

1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide (PubChem CID 58721773) has the molecular formula C26H26Cl3N7O and a molecular weight of 558.90 g/mol. Its IUPAC name is 1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide
PubChem CID58721773
Molecular FormulaC26H26Cl3N7O
Molecular Weight558.90 g/mol
Exact Mass557.13
IUPAC Name1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide
SMILESCC(C)NC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H26Cl3N7O/c1-15(2)34-26(25(30)37)9-11-35(12-10-26)23-21-24(32-14-31-23)36(18-6-3-16(27)4-7-18)22(33-21)19-8-5-17(28)13-20(19)29/h3-8,13-15,34H,9-12H2,1-2H3,(H2,30,37)
InChIKeyNSMMGPKVDFIDON-UHFFFAOYSA-N
XLogP5.26
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.90
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide?
The IUPAC name of 1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide (CID 58721773) is 1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide.
What is the SMILES notation for 1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide?
The canonical SMILES for 1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide is CC(C)NC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccc(Cl)cc2Cl)n3-c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide?
The InChIKey is NSMMGPKVDFIDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl3N7O/c1-15(2)34-26(25(30)37)9-11-35(12-10-26)23-21-24(32-14-31-23)36(18-6-3-16(27)4-7-18)22(33-21)19-8-5-17(28)13-20(19)29/h3-8,13-15,34H,9-12H2,1-2H3,(H2,30,37).
What are the key properties of 1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide?
1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide has a molecular weight of 558.90 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(4-chlorophenyl)-8-(2,4-dichlorophenyl)purin-6-yl]-4-(propan-2-ylamino)piperidine-4-carboxamide is sourced from PubChem (CID 58721773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).