(7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one

C26H30N6O2 — CID 149316465

IUPAC(7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one
SMILESCc1nc(N[C@@H](C)c2ccc(Oc3ccccc3)cc2)nc(N2C(=O)NC3(CC3)[C@@H]2C(C)C)n1
InChIInChI=1S/C26H30N6O2/c1-16(2)22-26(14-15-26)31-25(33)32(22)24-29-18(4)28-23(30-24)27-17(3)19-10-12-21(13-11-19)34-20-8-6-5-7-9-20/h5-13,16-17,22H,14-15H2,1-4H3,(H,31,33)(H,27,28,29,30)/t17-,22-/m0/s1
InChIKeyXZPNGBGLGRHENL-JTSKRJEESA-N
MW458.57 g/mol
LogP5.23
Rot. Bonds7

About (7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one

(7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one (PubChem CID 149316465) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one.

Molecular Properties

Compound Name(7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one
PubChem CID149316465
Molecular FormulaC26H30N6O2
Molecular Weight458.57 g/mol
Exact Mass458.24
IUPAC Name(7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one
SMILESCc1nc(N[C@@H](C)c2ccc(Oc3ccccc3)cc2)nc(N2C(=O)NC3(CC3)[C@@H]2C(C)C)n1
InChIInChI=1S/C26H30N6O2/c1-16(2)22-26(14-15-26)31-25(33)32(22)24-29-18(4)28-23(30-24)27-17(3)19-10-12-21(13-11-19)34-20-8-6-5-7-9-20/h5-13,16-17,22H,14-15H2,1-4H3,(H,31,33)(H,27,28,29,30)/t17-,22-/m0/s1
InChIKeyXZPNGBGLGRHENL-JTSKRJEESA-N
XLogP5.23
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one?
The IUPAC name of (7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one (CID 149316465) is (7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one.
What is the SMILES notation for (7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one?
The canonical SMILES for (7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one is Cc1nc(N[C@@H](C)c2ccc(Oc3ccccc3)cc2)nc(N2C(=O)NC3(CC3)[C@@H]2C(C)C)n1.
What is the InChIKey of (7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one?
The InChIKey is XZPNGBGLGRHENL-JTSKRJEESA-N. The full InChI is InChI=1S/C26H30N6O2/c1-16(2)22-26(14-15-26)31-25(33)32(22)24-29-18(4)28-23(30-24)27-17(3)19-10-12-21(13-11-19)34-20-8-6-5-7-9-20/h5-13,16-17,22H,14-15H2,1-4H3,(H,31,33)(H,27,28,29,30)/t17-,22-/m0/s1.
What are the key properties of (7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one?
(7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one has a molecular weight of 458.57 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-6-[4-methyl-6-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]-1,3,5-triazin-2-yl]-7-propan-2-yl-4,6-diazaspiro[2.4]heptan-5-one is sourced from PubChem (CID 149316465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).