6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine

C43H63ClF2N12O2 — CID 162241699

IUPAC6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine
SMILESC.C1CCNC1.COc1ccc(Nc2nc(Cl)nc(NC3CCCCCC3)n2)cc1F.COc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCC3)n2)cc1F
InChIInChI=1S/C21H29FN6O.C17H21ClFN5O.C4H9N.CH4/c1-29-18-11-10-16(14-17(18)22)24-20-25-19(23-15-8-4-2-3-5-9-15)26-21(27-20)28-12-6-7-13-28;1-25-14-9-8-12(10-13(14)19)21-17-23-15(18)22-16(24-17)20-11-6-4-2-3-5-7-11;1-2-4-5-3-1;/h10-11,14-15H,2-9,12-13H2,1H3,(H2,23,24,25,26,27);8-11H,2-7H2,1H3,(H2,20,21,22,23,24);5H,1-4H2;1H4
InChIKeyZWUDXLQXQSLKCZ-UHFFFAOYSA-N
MW853.51 g/mol
LogP10.05
Rot. Bonds11

About 6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine

6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine (PubChem CID 162241699) has the molecular formula C43H63ClF2N12O2 and a molecular weight of 853.51 g/mol. Its IUPAC name is 6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine.

Molecular Properties

Compound Name6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine
PubChem CID162241699
Molecular FormulaC43H63ClF2N12O2
Molecular Weight853.51 g/mol
Exact Mass852.49
IUPAC Name6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine
SMILESC.C1CCNC1.COc1ccc(Nc2nc(Cl)nc(NC3CCCCCC3)n2)cc1F.COc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCC3)n2)cc1F
InChIInChI=1S/C21H29FN6O.C17H21ClFN5O.C4H9N.CH4/c1-29-18-11-10-16(14-17(18)22)24-20-25-19(23-15-8-4-2-3-5-9-15)26-21(27-20)28-12-6-7-13-28;1-25-14-9-8-12(10-13(14)19)21-17-23-15(18)22-16(24-17)20-11-6-4-2-3-5-7-11;1-2-4-5-3-1;/h10-11,14-15H,2-9,12-13H2,1H3,(H2,23,24,25,26,27);8-11H,2-7H2,1H3,(H2,20,21,22,23,24);5H,1-4H2;1H4
InChIKeyZWUDXLQXQSLKCZ-UHFFFAOYSA-N
XLogP10.05
TPSA159.19 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500853.51
LogP ≤ 510.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine?
The IUPAC name of 6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine (CID 162241699) is 6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine.
What is the SMILES notation for 6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine?
The canonical SMILES for 6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine is C.C1CCNC1.COc1ccc(Nc2nc(Cl)nc(NC3CCCCCC3)n2)cc1F.COc1ccc(Nc2nc(NC3CCCCCC3)nc(N3CCCC3)n2)cc1F.
What is the InChIKey of 6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine?
The InChIKey is ZWUDXLQXQSLKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O.C17H21ClFN5O.C4H9N.CH4/c1-29-18-11-10-16(14-17(18)22)24-20-25-19(23-15-8-4-2-3-5-9-15)26-21(27-20)28-12-6-7-13-28;1-25-14-9-8-12(10-13(14)19)21-17-23-15(18)22-16(24-17)20-11-6-4-2-3-5-7-11;1-2-4-5-3-1;/h10-11,14-15H,2-9,12-13H2,1H3,(H2,23,24,25,26,27);8-11H,2-7H2,1H3,(H2,20,21,22,23,24);5H,1-4H2;1H4.
What are the key properties of 6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine?
6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine has a molecular weight of 853.51 g/mol, XLogP of 10.05, 11 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine is sourced from PubChem (CID 162241699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).