18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

C26H22F2N8O3 — CID 176711354

IUPAC18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(N5CCNC(=O)C5)nc4)nc3c12
InChIInChI=1S/C26H22F2N8O3/c1-34-17-9-15(20-14(24(34)38)3-2-4-18(20)39-25(27)28)21-22(17)33-36-7-5-16(32-23(21)36)13-10-30-26(31-11-13)35-8-6-29-19(37)12-35/h2-5,7,10-11,15,17,25H,6,8-9,12H2,1H3,(H,29,37)
InChIKeyAOMBIUPDRCOUCG-UHFFFAOYSA-N
MW532.51 g/mol
LogP2.39
Rot. Bonds4

About 18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one

18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (PubChem CID 176711354) has the molecular formula C26H22F2N8O3 and a molecular weight of 532.51 g/mol. Its IUPAC name is 18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
PubChem CID176711354
Molecular FormulaC26H22F2N8O3
Molecular Weight532.51 g/mol
Exact Mass532.18
IUPAC Name18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(N5CCNC(=O)C5)nc4)nc3c12
InChIInChI=1S/C26H22F2N8O3/c1-34-17-9-15(20-14(24(34)38)3-2-4-18(20)39-25(27)28)21-22(17)33-36-7-5-16(32-23(21)36)13-10-30-26(31-11-13)35-8-6-29-19(37)12-35/h2-5,7,10-11,15,17,25H,6,8-9,12H2,1H3,(H,29,37)
InChIKeyAOMBIUPDRCOUCG-UHFFFAOYSA-N
XLogP2.39
TPSA117.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one with MolForge

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Related Compounds

5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711749
18-(difluoromethoxy)-5-[2-(1-hydroxycyclobutyl)pyrimidin-5-yl]-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711610
18-(difluoromethoxy)-5-(5-fluoro-3-pyridinyl)-12-methyl-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711894
(1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-(trideuteriomethyl)-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176650867
(1S,11R)-18-(difluoromethoxy)-12-methyl-5-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)pyrimidin-5-yl]-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176869654
5-[6-(azetidin-2-yl)-5-fluoro-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711627
18-(difluoromethoxy)-5-[2-(2-hydroxypropan-2-yl)pyrimidin-5-yl]-12-methyl-6,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176711698
(1S,11R)-18-(difluoromethoxy)-5-(5-dimethylphosphoryl-2-pyridinyl)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176650840
(1S,11R)-5-[2-[(1R)-1-cyclopropyl-1-hydroxyethyl]pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176651024
5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-13-oxo-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14,16,18-heptaene-18-carbonitrile
CID 176711735
5-[2-(2-aminopropan-2-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,4,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
CID 176711703
(1S,11R)-18-(difluoromethoxy)-5-(6-dimethylphosphoryl-3-pyridinyl)-6-fluoro-12-methyl-8,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one
CID 176651062

Frequently Asked Questions

What is the IUPAC name of 18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The IUPAC name of 18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one (CID 176711354) is 18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one.
What is the SMILES notation for 18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The canonical SMILES for 18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(N5CCNC(=O)C5)nc4)nc3c12.
What is the InChIKey of 18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
The InChIKey is AOMBIUPDRCOUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N8O3/c1-34-17-9-15(20-14(24(34)38)3-2-4-18(20)39-25(27)28)21-22(17)33-36-7-5-16(32-23(21)36)13-10-30-26(31-11-13)35-8-6-29-19(37)12-35/h2-5,7,10-11,15,17,25H,6,8-9,12H2,1H3,(H,29,37).
What are the key properties of 18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one?
18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one has a molecular weight of 532.51 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(difluoromethoxy)-12-methyl-5-[2-(3-oxopiperazin-1-yl)pyrimidin-5-yl]-4,8,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2,4,6,9,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).