3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide

C21H29N7O — CID 11486266

IUPAC3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(N)nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)n1
InChIInChI=1S/C21H29N7O/c1-11-4-5-12(17(22)29)8-16(11)25-20-27-18(23)26-19(28-20)24-10-13-6-7-14-9-15(13)21(14,2)3/h4-5,8,13-15H,6-7,9-10H2,1-3H3,(H2,22,29)(H4,23,24,25,26,27,28)/t13-,14-,15-/m0/s1
InChIKeyPHIMSHRJTQBOPK-KKUMJFAQSA-N
MW395.51 g/mol
LogP3.09
Rot. Bonds6

About 3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide

3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide (PubChem CID 11486266) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide.

Molecular Properties

Compound Name3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
PubChem CID11486266
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1Nc1nc(N)nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)n1
InChIInChI=1S/C21H29N7O/c1-11-4-5-12(17(22)29)8-16(11)25-20-27-18(23)26-19(28-20)24-10-13-6-7-14-9-15(13)21(14,2)3/h4-5,8,13-15H,6-7,9-10H2,1-3H3,(H2,22,29)(H4,23,24,25,26,27,28)/t13-,14-,15-/m0/s1
InChIKeyPHIMSHRJTQBOPK-KKUMJFAQSA-N
XLogP3.09
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
The IUPAC name of 3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide (CID 11486266) is 3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide.
What is the SMILES notation for 3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
The canonical SMILES for 3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1Nc1nc(N)nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)n1.
What is the InChIKey of 3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
The InChIKey is PHIMSHRJTQBOPK-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H29N7O/c1-11-4-5-12(17(22)29)8-16(11)25-20-27-18(23)26-19(28-20)24-10-13-6-7-14-9-15(13)21(14,2)3/h4-5,8,13-15H,6-7,9-10H2,1-3H3,(H2,22,29)(H4,23,24,25,26,27,28)/t13-,14-,15-/m0/s1.
What are the key properties of 3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide?
3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide has a molecular weight of 395.51 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methylamino]-1,3,5-triazin-2-yl]amino]-4-methylbenzamide is sourced from PubChem (CID 11486266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).