4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide

C26H36N8O — CID 163648871

IUPAC4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(NCC23CCC4CC(CC4C2)C3)nc(NC2CCNC2)n1
InChIInChI=1S/C26H36N8O/c1-15-2-3-18(22(27)35)10-21(15)31-25-33-23(32-24(34-25)30-20-5-7-28-13-20)29-14-26-6-4-17-8-16(11-26)9-19(17)12-26/h2-3,10,16-17,19-20,28H,4-9,11-14H2,1H3,(H2,27,35)(H3,29,30,31,32,33,34)
InChIKeyIKNAGVHPINAISM-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.42
Rot. Bonds8

About 4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide

4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 163648871) has the molecular formula C26H36N8O and a molecular weight of 476.63 g/mol. Its IUPAC name is 4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID163648871
Molecular FormulaC26H36N8O
Molecular Weight476.63 g/mol
Exact Mass476.30
IUPAC Name4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(NCC23CCC4CC(CC4C2)C3)nc(NC2CCNC2)n1
InChIInChI=1S/C26H36N8O/c1-15-2-3-18(22(27)35)10-21(15)31-25-33-23(32-24(34-25)30-20-5-7-28-13-20)29-14-26-6-4-17-8-16(11-26)9-19(17)12-26/h2-3,10,16-17,19-20,28H,4-9,11-14H2,1H3,(H2,27,35)(H3,29,30,31,32,33,34)
InChIKeyIKNAGVHPINAISM-UHFFFAOYSA-N
XLogP3.42
TPSA129.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of 4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide (CID 163648871) is 4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for 4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide is Cc1ccc(C(N)=O)cc1Nc1nc(NCC23CCC4CC(CC4C2)C3)nc(NC2CCNC2)n1.
What is the InChIKey of 4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is IKNAGVHPINAISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O/c1-15-2-3-18(22(27)35)10-21(15)31-25-33-23(32-24(34-25)30-20-5-7-28-13-20)29-14-26-6-4-17-8-16(11-26)9-19(17)12-26/h2-3,10,16-17,19-20,28H,4-9,11-14H2,1H3,(H2,27,35)(H3,29,30,31,32,33,34).
What are the key properties of 4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide?
4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 476.63 g/mol, XLogP of 3.42, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[[4-(pyrrolidin-3-ylamino)-6-(6-tricyclo[4.3.1.03,8]decanylmethylamino)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 163648871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).