(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride

C19H29Cl3N10 — CID 169426364

IUPAC(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C19H28Cl2N10.ClH/c20-15-2-1-14(5-16(15)21)26-17-27-18(30-6-10(22)3-11(23)7-30)29-19(28-17)31-8-12(24)4-13(25)9-31;/h1-2,5,10-13H,3-4,6-9,22-25H2,(H,26,27,28,29);1H/t10-,11+,12-,13+;
InChIKeyYEKRAAHFUCVMEJ-KRGUQRPASA-N
MW503.87 g/mol
LogP1.07
Rot. Bonds4

About (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride

(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride (PubChem CID 169426364) has the molecular formula C19H29Cl3N10 and a molecular weight of 503.87 g/mol. Its IUPAC name is (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride.

Molecular Properties

Compound Name(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
PubChem CID169426364
Molecular FormulaC19H29Cl3N10
Molecular Weight503.87 g/mol
Exact Mass502.16
IUPAC Name(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride
SMILESCl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C19H28Cl2N10.ClH/c20-15-2-1-14(5-16(15)21)26-17-27-18(30-6-10(22)3-11(23)7-30)29-19(28-17)31-8-12(24)4-13(25)9-31;/h1-2,5,10-13H,3-4,6-9,22-25H2,(H,26,27,28,29);1H/t10-,11+,12-,13+;
InChIKeyYEKRAAHFUCVMEJ-KRGUQRPASA-N
XLogP1.07
TPSA161.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.87
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
The IUPAC name of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride (CID 169426364) is (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride.
What is the SMILES notation for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
The canonical SMILES for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.
What is the InChIKey of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
The InChIKey is YEKRAAHFUCVMEJ-KRGUQRPASA-N. The full InChI is InChI=1S/C19H28Cl2N10.ClH/c20-15-2-1-14(5-16(15)21)26-17-27-18(30-6-10(22)3-11(23)7-30)29-19(28-17)31-8-12(24)4-13(25)9-31;/h1-2,5,10-13H,3-4,6-9,22-25H2,(H,26,27,28,29);1H/t10-,11+,12-,13+;.
What are the key properties of (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride?
(3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride has a molecular weight of 503.87 g/mol, XLogP of 1.07, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-(3,4-dichloroanilino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine;hydrochloride is sourced from PubChem (CID 169426364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).