7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one

C25H36N10O2 — CID 58949336

IUPAC7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](CN)C[C@H](CN)C4)n3)ccc12
InChIInChI=1S/C25H36N10O2/c1-14-4-22(36)37-21-7-19(2-3-20(14)21)30-23-31-24(34-10-15(8-26)5-16(9-27)11-34)33-25(32-23)35-12-17(28)6-18(29)13-35/h2-4,7,15-18H,5-6,8-13,26-29H2,1H3,(H,30,31,32,33)/t15-,16+,17-,18+
InChIKeyOZXNUSNGDVFOES-USTZCAOPSA-N
MW508.63 g/mol
LogP0.25
Rot. Bonds6

About 7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one

7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one (PubChem CID 58949336) has the molecular formula C25H36N10O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one
PubChem CID58949336
Molecular FormulaC25H36N10O2
Molecular Weight508.63 g/mol
Exact Mass508.30
IUPAC Name7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](CN)C[C@H](CN)C4)n3)ccc12
InChIInChI=1S/C25H36N10O2/c1-14-4-22(36)37-21-7-19(2-3-20(14)21)30-23-31-24(34-10-15(8-26)5-16(9-27)11-34)33-25(32-23)35-12-17(28)6-18(29)13-35/h2-4,7,15-18H,5-6,8-13,26-29H2,1H3,(H,30,31,32,33)/t15-,16+,17-,18+
InChIKeyOZXNUSNGDVFOES-USTZCAOPSA-N
XLogP0.25
TPSA191.47 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 50.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one?
The IUPAC name of 7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one (CID 58949336) is 7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one.
What is the SMILES notation for 7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one?
The canonical SMILES for 7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(Nc3nc(N4C[C@H](N)C[C@H](N)C4)nc(N4C[C@H](CN)C[C@H](CN)C4)n3)ccc12.
What is the InChIKey of 7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one?
The InChIKey is OZXNUSNGDVFOES-USTZCAOPSA-N. The full InChI is InChI=1S/C25H36N10O2/c1-14-4-22(36)37-21-7-19(2-3-20(14)21)30-23-31-24(34-10-15(8-26)5-16(9-27)11-34)33-25(32-23)35-12-17(28)6-18(29)13-35/h2-4,7,15-18H,5-6,8-13,26-29H2,1H3,(H,30,31,32,33)/t15-,16+,17-,18+.
What are the key properties of 7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one?
7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one has a molecular weight of 508.63 g/mol, XLogP of 0.25, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(3S,5R)-3,5-bis(aminomethyl)piperidin-1-yl]-6-[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methylchromen-2-one is sourced from PubChem (CID 58949336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).