1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine

C20H31ClN10 — CID 21103880

IUPAC1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESNC1CC(N)CN(c2nc(NCc3ccccc3Cl)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C20H31ClN10/c21-17-4-2-1-3-12(17)7-26-18-27-19(30-8-13(22)5-14(23)9-30)29-20(28-18)31-10-15(24)6-16(25)11-31/h1-4,13-16H,5-11,22-25H2,(H,26,27,28,29)
InChIKeyPGWLXMBACZLHRX-UHFFFAOYSA-N
MW446.99 g/mol
LogP-0.13
Rot. Bonds5

About 1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine

1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 21103880) has the molecular formula C20H31ClN10 and a molecular weight of 446.99 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID21103880
Molecular FormulaC20H31ClN10
Molecular Weight446.99 g/mol
Exact Mass446.24
IUPAC Name1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESNC1CC(N)CN(c2nc(NCc3ccccc3Cl)nc(N3CC(N)CC(N)C3)n2)C1
InChIInChI=1S/C20H31ClN10/c21-17-4-2-1-3-12(17)7-26-18-27-19(30-8-13(22)5-14(23)9-30)29-20(28-18)31-10-15(24)6-16(25)11-31/h1-4,13-16H,5-11,22-25H2,(H,26,27,28,29)
InChIKeyPGWLXMBACZLHRX-UHFFFAOYSA-N
XLogP-0.13
TPSA161.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 5-0.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[4-(2-aminoethyl)piperazin-1-yl]-2-N,4-N-bis[2-(4-chlorophenyl)ethyl]-1,3,5-triazine-2,4-diamine
CID 56647765
N2-(2,4-dichlorobenzyl)-N4-(5-(diethylamino)pentan-2-yl)-N6-methyl-1,3,5-triazine-2,4,6-triamine
CID 44430317
2-N,4-N-bis[(4-chlorophenyl)methyl]-6-N-[3-(dimethylamino)propyl]-1,3,5-triazine-2,4,6-triamine
CID 56646930
6-[[1-(2-chlorophenyl)ethylamino]methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 17535645
4-(4-benzhydrylpiperazin-1-yl)-6-chloro-N-cyclopropyl-1,3,5-triazin-2-amine
CID 71598298
4-chloro-6-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]-N-cyclopropyl-1,3,5-triazin-2-amine
CID 71598299
4-(4-benzylpiperazin-1-yl)-6-chloro-N-cyclopropyl-1,3,5-triazin-2-amine
CID 71598389
2-N,4-N-bis(3-aminopropyl)-6-[3-benzyl-4-[4,6-bis(3-aminopropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazine-2,4-diamine
CID 172449196
2-[3-[[4-(3-Aminopropylamino)-6-[2-benzyl-4-[4,6-bis(3-aminopropylamino)-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]propyl]guanidine
CID 172456403
N-benzyl-4-[4-(4-chlorophenyl)piperazin-1-yl]-6-piperazin-1-yl-1,3,5-triazin-2-amine
CID 11712402
1-[4-(3,5-Diaminopiperidin-1-yl)-6-[1-(4-fluorophenyl)ethylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103831
1-[4-(3,5-Diaminopiperidin-1-yl)-6-[(2,4-difluorophenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21103857

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of 1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 21103880) is 1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is NC1CC(N)CN(c2nc(NCc3ccccc3Cl)nc(N3CC(N)CC(N)C3)n2)C1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is PGWLXMBACZLHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN10/c21-17-4-2-1-3-12(17)7-26-18-27-19(30-8-13(22)5-14(23)9-30)29-20(28-18)31-10-15(24)6-16(25)11-31/h1-4,13-16H,5-11,22-25H2,(H,26,27,28,29).
What are the key properties of 1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 446.99 g/mol, XLogP of -0.13, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methylamino]-6-(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 21103880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).