(10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

C29H39N9O3 — CID 166617570

IUPAC(10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)c1cnc(Nc3ccccc3)nc1)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C
InChIInChI=1S/C29H39N9O3/c1-19(2)16-24-26-32-21(4)35-38(26)15-14-37(13-9-12-25(39)36(5)20(3)27(40)34-24)28(41)22-17-30-29(31-18-22)33-23-10-7-6-8-11-23/h6-8,10-11,17-20,24H,9,12-16H2,1-5H3,(H,34,40)(H,30,31,33)/t20-,24+/m0/s1
InChIKeyXJXUUPIAUFTMIX-GBXCKJPGSA-N
MW561.69 g/mol
LogP3.11
Rot. Bonds5

About (10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione

(10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (PubChem CID 166617570) has the molecular formula C29H39N9O3 and a molecular weight of 561.69 g/mol. Its IUPAC name is (10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.

Molecular Properties

Compound Name(10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
PubChem CID166617570
Molecular FormulaC29H39N9O3
Molecular Weight561.69 g/mol
Exact Mass561.32
IUPAC Name(10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
SMILESCc1nc2n(n1)CCN(C(=O)c1cnc(Nc3ccccc3)nc1)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C
InChIInChI=1S/C29H39N9O3/c1-19(2)16-24-26-32-21(4)35-38(26)15-14-37(13-9-12-25(39)36(5)20(3)27(40)34-24)28(41)22-17-30-29(31-18-22)33-23-10-7-6-8-11-23/h6-8,10-11,17-20,24H,9,12-16H2,1-5H3,(H,34,40)(H,30,31,33)/t20-,24+/m0/s1
InChIKeyXJXUUPIAUFTMIX-GBXCKJPGSA-N
XLogP3.11
TPSA138.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione with MolForge

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Related Compounds

(10S,13R)-4-(2H-benzotriazole-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166617545
(10S,13R)-4-(cyclopent-3-ene-1-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166622216
(10S,13R)-4-[2-(2-chlorophenoxy)acetyl]-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166615724
(10S,13R)-9,10,16-trimethyl-13-(2-methylpropyl)-4-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166623362
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(1-methylpyrazolo[4,5-b]pyridine-6-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166623089
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-(3-methylbutanoyl)-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166618791
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(pyridine-3-carbonyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166615437
(2-anilinopyrimidin-5-yl)-[(8R)-2-cyclopropyl-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]methanone
CID 164690357
(1S,4R)-4-benzyl-12-(2-methoxypyridine-4-carbonyl)-7-methyl-3,6,8,9,12,17-hexazatricyclo[15.4.0.05,9]henicosa-5,7-diene-2,16-dione
CID 166613146
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-(2-methylpropanoyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166616942
(10R,13S)-10-(1H-indol-3-ylmethyl)-16-methyl-4-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166620285
(1R,5S)-3-(2-anilinopyrimidine-5-carbonyl)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133133291

Frequently Asked Questions

What is the IUPAC name of (10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The IUPAC name of (10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione (CID 166617570) is (10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione.
What is the SMILES notation for (10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The canonical SMILES for (10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is Cc1nc2n(n1)CCN(C(=O)c1cnc(Nc3ccccc3)nc1)CCCC(=O)N(C)[C@@H](C)C(=O)N[C@@H]2CC(C)C.
What is the InChIKey of (10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
The InChIKey is XJXUUPIAUFTMIX-GBXCKJPGSA-N. The full InChI is InChI=1S/C29H39N9O3/c1-19(2)16-24-26-32-21(4)35-38(26)15-14-37(13-9-12-25(39)36(5)20(3)27(40)34-24)28(41)22-17-30-29(31-18-22)33-23-10-7-6-8-11-23/h6-8,10-11,17-20,24H,9,12-16H2,1-5H3,(H,34,40)(H,30,31,33)/t20-,24+/m0/s1.
What are the key properties of (10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione?
(10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione has a molecular weight of 561.69 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13R)-4-(2-anilinopyrimidine-5-carbonyl)-9,10,16-trimethyl-13-(2-methylpropyl)-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione is sourced from PubChem (CID 166617570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).