N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide

C22H35N11O2 — CID 21104222

IUPACN-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1Nc1nc(N2CC(N)CC(N)C2)nc(N2CC(N)CC(N)C2)n1
InChIInChI=1S/C22H35N11O2/c1-12(34)27-17-3-4-19(35-2)18(7-17)28-20-29-21(32-8-13(23)5-14(24)9-32)31-22(30-20)33-10-15(25)6-16(26)11-33/h3-4,7,13-16H,5-6,8-11,23-26H2,1-2H3,(H,27,34)(H,28,29,30,31)
InChIKeyYKRASCZOJMTGCS-UHFFFAOYSA-N
MW485.60 g/mol
LogP-0.69
Rot. Bonds6

About N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide

N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide (PubChem CID 21104222) has the molecular formula C22H35N11O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide
PubChem CID21104222
Molecular FormulaC22H35N11O2
Molecular Weight485.60 g/mol
Exact Mass485.30
IUPAC NameN-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide
SMILESCOc1ccc(NC(C)=O)cc1Nc1nc(N2CC(N)CC(N)C2)nc(N2CC(N)CC(N)C2)n1
InChIInChI=1S/C22H35N11O2/c1-12(34)27-17-3-4-19(35-2)18(7-17)28-20-29-21(32-8-13(23)5-14(24)9-32)31-22(30-20)33-10-15(25)6-16(26)11-33/h3-4,7,13-16H,5-6,8-11,23-26H2,1-2H3,(H,27,34)(H,28,29,30,31)
InChIKeyYKRASCZOJMTGCS-UHFFFAOYSA-N
XLogP-0.69
TPSA199.59 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500485.60
LogP ≤ 5-0.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Related Compounds

methyl 2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]benzoate
CID 58865182
N-[4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-hydroxy-6-methoxybenzamide
CID 21104046
1-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-[(3S,4R)-3,4-diaminopyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]ethanone
CID 58949345
(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
N-[2-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]-2-hydroxy-4-methylbenzamide
CID 58949188
N-[4-[[4-[(3R,5S)-3,5-diaminopiperidin-1-yl]-6-methoxy-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-4-methylbenzamide
CID 21104094
4-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylbenzamide
CID 21104209
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxyphenyl]-2,6-dichlorobenzamide
CID 58948990
N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-2,4-dihydroxybenzamide
CID 58948952
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2,3-dichlorophenyl)-2-hydroxybenzamide
CID 58948923
N-[3-[[(3S,5R)-1-cyclopropyl-5-methylpyrrolidin-3-yl]amino]-4-methoxyphenyl]acetamide
CID 97335336
1-[4-(3,5-diaminopiperidin-1-yl)-6-(2,3-dihydro-1H-inden-5-ylamino)-1,3,5-triazin-2-yl]piperidine-3,5-diamine
CID 21104268

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide?
The IUPAC name of N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide (CID 21104222) is N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide.
What is the SMILES notation for N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide?
The canonical SMILES for N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide is COc1ccc(NC(C)=O)cc1Nc1nc(N2CC(N)CC(N)C2)nc(N2CC(N)CC(N)C2)n1.
What is the InChIKey of N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide?
The InChIKey is YKRASCZOJMTGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N11O2/c1-12(34)27-17-3-4-19(35-2)18(7-17)28-20-29-21(32-8-13(23)5-14(24)9-32)31-22(30-20)33-10-15(25)6-16(26)11-33/h3-4,7,13-16H,5-6,8-11,23-26H2,1-2H3,(H,27,34)(H,28,29,30,31).
What are the key properties of N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide?
N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide has a molecular weight of 485.60 g/mol, XLogP of -0.69, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4,6-bis(3,5-diaminopiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 21104222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).