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

C21H34N10 — CID 58949013

IUPAC(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCc1ccc(CNc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)cc1
InChIInChI=1S/C21H34N10/c1-13-2-4-14(5-3-13)8-26-19-27-20(30-9-15(22)6-16(23)10-30)29-21(28-19)31-11-17(24)7-18(25)12-31/h2-5,15-18H,6-12,22-25H2,1H3,(H,26,27,28,29)/t15-,16+,17-,18+
InChIKeyHLERCAQAUQIXQW-USTZCAOPSA-N
MW426.57 g/mol
LogP-0.48
Rot. Bonds5

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

(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (PubChem CID 58949013) has the molecular formula C21H34N10 and a molecular weight of 426.57 g/mol. Its IUPAC name is (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.

Molecular Properties

Compound Name(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
PubChem CID58949013
Molecular FormulaC21H34N10
Molecular Weight426.57 g/mol
Exact Mass426.30
IUPAC Name(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine
SMILESCc1ccc(CNc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)cc1
InChIInChI=1S/C21H34N10/c1-13-2-4-14(5-3-13)8-26-19-27-20(30-9-15(22)6-16(23)10-30)29-21(28-19)31-11-17(24)7-18(25)12-31/h2-5,15-18H,6-12,22-25H2,1H3,(H,26,27,28,29)/t15-,16+,17-,18+
InChIKeyHLERCAQAUQIXQW-USTZCAOPSA-N
XLogP-0.48
TPSA161.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 5-0.48
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-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The IUPAC name of (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine (CID 58949013) is (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine.
What is the SMILES notation for (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The canonical SMILES for (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is Cc1ccc(CNc2nc(N3C[C@H](N)C[C@H](N)C3)nc(N3C[C@H](N)C[C@H](N)C3)n2)cc1.
What is the InChIKey of (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
The InChIKey is HLERCAQAUQIXQW-USTZCAOPSA-N. The full InChI is InChI=1S/C21H34N10/c1-13-2-4-14(5-3-13)8-26-19-27-20(30-9-15(22)6-16(23)10-30)29-21(28-19)31-11-17(24)7-18(25)12-31/h2-5,15-18H,6-12,22-25H2,1H3,(H,26,27,28,29)/t15-,16+,17-,18+.
What are the key properties of (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine?
(3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine has a molecular weight of 426.57 g/mol, XLogP of -0.48, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[4-[(3S,5R)-3,5-diaminopiperidin-1-yl]-6-[(4-methylphenyl)methylamino]-1,3,5-triazin-2-yl]piperidine-3,5-diamine is sourced from PubChem (CID 58949013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).