(7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone

C34H48N10O5 — CID 138809660

IUPAC(7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3ncccn3)CC2)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O
InChIInChI=1S/C34H48N10O5/c1-3-24(2)30-32(48)36-14-7-17-44-27-22-25(9-10-26(27)39-34(44)49)31(47)35-13-6-16-42(15-4-8-28(45)40-30)29(46)23-41-18-20-43(21-19-41)33-37-11-5-12-38-33/h5,9-12,22,24,30H,3-4,6-8,13-21,23H2,1-2H3,(H,35,47)(H,36,48)(H,39,49)(H,40,45)/t24-,30-/m0/s1
InChIKeyFVYVNROVKPIGIP-NGQVCNFZSA-N
MW676.82 g/mol
LogP0.72
Rot. Bonds5

About (7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone

(7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone (PubChem CID 138809660) has the molecular formula C34H48N10O5 and a molecular weight of 676.82 g/mol. Its IUPAC name is (7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone.

Molecular Properties

Compound Name(7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
PubChem CID138809660
Molecular FormulaC34H48N10O5
Molecular Weight676.82 g/mol
Exact Mass676.38
IUPAC Name(7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
SMILESCC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3ncccn3)CC2)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O
InChIInChI=1S/C34H48N10O5/c1-3-24(2)30-32(48)36-14-7-17-44-27-22-25(9-10-26(27)39-34(44)49)31(47)35-13-6-16-42(15-4-8-28(45)40-30)29(46)23-41-18-20-43(21-19-41)33-37-11-5-12-38-33/h5,9-12,22,24,30H,3-4,6-8,13-21,23H2,1-2H3,(H,35,47)(H,36,48)(H,39,49)(H,40,45)/t24-,30-/m0/s1
InChIKeyFVYVNROVKPIGIP-NGQVCNFZSA-N
XLogP0.72
TPSA177.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.82
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone with MolForge

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Related Compounds

(7S)-7-[(2S)-butan-2-yl]-13-[(2R)-piperidine-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138808549
(7S)-7-[(2S)-butan-2-yl]-13-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138807075
(7S)-7-[(2S)-butan-2-yl]-13-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138806179
(7S)-7-[(2S)-butan-2-yl]-13-[5-(methoxymethyl)furan-2-carbonyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone
CID 138807943
(14S,17R)-14-[(2S)-butan-2-yl]-20-[(3,4-dimethoxyphenyl)methyl]-17-methyl-8-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
CID 137337924
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-benzimidazol-2-one
CID 113195210
1,2-bis(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17148603
(10S,13R)-10-(2-methylsulfanylethyl)-16-phenyl-13-propan-2-yl-4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166619609
(10S,13S)-13-benzyl-10-[(2S)-butan-2-yl]-16-methyl-4-[2-[4-(3-methylphenyl)piperazin-1-yl]acetyl]-1,4,9,12,15,17-hexazabicyclo[12.3.0]heptadeca-14,16-diene-8,11-dione
CID 166621217
(6R,11S)-11-hydroxy-8-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 164696122
1-(4-pyrimidin-2-ylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 110688001
2-(4-methylpiperazin-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 108995384

Frequently Asked Questions

What is the IUPAC name of (7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The IUPAC name of (7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone (CID 138809660) is (7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone.
What is the SMILES notation for (7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The canonical SMILES for (7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone is CC[C@H](C)[C@@H]1NC(=O)CCCN(C(=O)CN2CCN(c3ncccn3)CC2)CCCNC(=O)c2ccc3[nH]c(=O)n(c3c2)CCCNC1=O.
What is the InChIKey of (7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
The InChIKey is FVYVNROVKPIGIP-NGQVCNFZSA-N. The full InChI is InChI=1S/C34H48N10O5/c1-3-24(2)30-32(48)36-14-7-17-44-27-22-25(9-10-26(27)39-34(44)49)31(47)35-13-6-16-42(15-4-8-28(45)40-30)29(46)23-41-18-20-43(21-19-41)33-37-11-5-12-38-33/h5,9-12,22,24,30H,3-4,6-8,13-21,23H2,1-2H3,(H,35,47)(H,36,48)(H,39,49)(H,40,45)/t24-,30-/m0/s1.
What are the key properties of (7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone?
(7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone has a molecular weight of 676.82 g/mol, XLogP of 0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[(2S)-butan-2-yl]-13-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]-1,5,8,13,17,23-hexazatricyclo[17.5.2.022,25]hexacosa-19(26),20,22(25)-triene-6,9,18,24-tetrone is sourced from PubChem (CID 138809660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).