methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

C24H29FN6O3 — CID 11419974

IUPACmethyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)Nc1nc(NCc2ccc(OC)cc2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C24H29FN6O3/c1-15(2)12-20(21(32)34-4)28-24-30-22(26-14-16-8-10-19(33-3)11-9-16)29-23(31-24)27-18-7-5-6-17(25)13-18/h5-11,13,15,20H,12,14H2,1-4H3,(H3,26,27,28,29,30,31)/t20-/m1/s1
InChIKeyDCWMGOHXIMXPEF-HXUWFJFHSA-N
MW468.53 g/mol
LogP4.37
Rot. Bonds11

About methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate

methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (PubChem CID 11419974) has the molecular formula C24H29FN6O3 and a molecular weight of 468.53 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
PubChem CID11419974
Molecular FormulaC24H29FN6O3
Molecular Weight468.53 g/mol
Exact Mass468.23
IUPAC Namemethyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@@H](CC(C)C)Nc1nc(NCc2ccc(OC)cc2)nc(Nc2cccc(F)c2)n1
InChIInChI=1S/C24H29FN6O3/c1-15(2)12-20(21(32)34-4)28-24-30-22(26-14-16-8-10-19(33-3)11-9-16)29-23(31-24)27-18-7-5-6-17(25)13-18/h5-11,13,15,20H,12,14H2,1-4H3,(H3,26,27,28,29,30,31)/t20-/m1/s1
InChIKeyDCWMGOHXIMXPEF-HXUWFJFHSA-N
XLogP4.37
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate (CID 11419974) is methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is COC(=O)[C@@H](CC(C)C)Nc1nc(NCc2ccc(OC)cc2)nc(Nc2cccc(F)c2)n1.
What is the InChIKey of methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
The InChIKey is DCWMGOHXIMXPEF-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H29FN6O3/c1-15(2)12-20(21(32)34-4)28-24-30-22(26-14-16-8-10-19(33-3)11-9-16)29-23(31-24)27-18-7-5-6-17(25)13-18/h5-11,13,15,20H,12,14H2,1-4H3,(H3,26,27,28,29,30,31)/t20-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate?
methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate has a molecular weight of 468.53 g/mol, XLogP of 4.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(3-fluoroanilino)-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 11419974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).