2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide

C34H46N8O — CID 44534177

IUPAC2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide
SMILESCC1(C)[C@H]2CC[C@@H](CNc3nc(NCC(=O)Nc4ccc5ccccc5c4)nc(N4CCC(N5CCCC5)CC4)n3)[C@@H]1C2
InChIInChI=1S/C34H46N8O/c1-34(2)26-11-9-25(29(34)20-26)21-35-31-38-32(36-22-30(43)37-27-12-10-23-7-3-4-8-24(23)19-27)40-33(39-31)42-17-13-28(14-18-42)41-15-5-6-16-41/h3-4,7-8,10,12,19,25-26,28-29H,5-6,9,11,13-18,20-22H2,1-2H3,(H,37,43)(H2,35,36,38,39,40)/t25-,26-,29-/m0/s1
InChIKeyUNDGXHIXXWQLET-ZEZDXWPOSA-N
MW582.80 g/mol
LogP5.62
Rot. Bonds9

About 2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide

2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide (PubChem CID 44534177) has the molecular formula C34H46N8O and a molecular weight of 582.80 g/mol. Its IUPAC name is 2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide.

Molecular Properties

Compound Name2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide
PubChem CID44534177
Molecular FormulaC34H46N8O
Molecular Weight582.80 g/mol
Exact Mass582.38
IUPAC Name2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide
SMILESCC1(C)[C@H]2CC[C@@H](CNc3nc(NCC(=O)Nc4ccc5ccccc5c4)nc(N4CCC(N5CCCC5)CC4)n3)[C@@H]1C2
InChIInChI=1S/C34H46N8O/c1-34(2)26-11-9-25(29(34)20-26)21-35-31-38-32(36-22-30(43)37-27-12-10-23-7-3-4-8-24(23)19-27)40-33(39-31)42-17-13-28(14-18-42)41-15-5-6-16-41/h3-4,7-8,10,12,19,25-26,28-29H,5-6,9,11,13-18,20-22H2,1-2H3,(H,37,43)(H2,35,36,38,39,40)/t25-,26-,29-/m0/s1
InChIKeyUNDGXHIXXWQLET-ZEZDXWPOSA-N
XLogP5.62
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.80
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide with MolForge

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Related Compounds

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2-[3-(4-methylpiperidine-1-carbonyl)anilino]-N-naphthalen-2-ylacetamide
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CID 5097479
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CID 7416963
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CID 67025271
2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-naphthalen-2-ylacetamide
CID 16581126
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide?
The IUPAC name of 2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide (CID 44534177) is 2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide.
What is the SMILES notation for 2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide?
The canonical SMILES for 2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide is CC1(C)[C@H]2CC[C@@H](CNc3nc(NCC(=O)Nc4ccc5ccccc5c4)nc(N4CCC(N5CCCC5)CC4)n3)[C@@H]1C2.
What is the InChIKey of 2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide?
The InChIKey is UNDGXHIXXWQLET-ZEZDXWPOSA-N. The full InChI is InChI=1S/C34H46N8O/c1-34(2)26-11-9-25(29(34)20-26)21-35-31-38-32(36-22-30(43)37-27-12-10-23-7-3-4-8-24(23)19-27)40-33(39-31)42-17-13-28(14-18-42)41-15-5-6-16-41/h3-4,7-8,10,12,19,25-26,28-29H,5-6,9,11,13-18,20-22H2,1-2H3,(H,37,43)(H2,35,36,38,39,40)/t25-,26-,29-/m0/s1.
What are the key properties of 2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide?
2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide has a molecular weight of 582.80 g/mol, XLogP of 5.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-6-(4-pyrrolidin-1-ylpiperidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-naphthalen-2-ylacetamide is sourced from PubChem (CID 44534177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).