5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one

C28H28F2N8O2 — CID 176711724

IUPAC5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ncc(-c4cnc(N5CCC(C)(N)CC5)nc4)cn3c12
InChIInChI=1S/C28H28F2N8O2/c1-28(31)6-8-37(9-7-28)26-32-11-15(12-33-26)16-13-34-27-35-22-19-10-18(23(22)38(27)14-16)21-17(24(39)36(19)2)4-3-5-20(21)40-25(29)30/h3-5,11-14,18-19,25H,6-10,31H2,1-2H3
InChIKeyVEGWPOYSPDHMQY-UHFFFAOYSA-N
MW546.58 g/mol
LogP3.77
Rot. Bonds4

About 5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one

5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one (PubChem CID 176711724) has the molecular formula C28H28F2N8O2 and a molecular weight of 546.58 g/mol. Its IUPAC name is 5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one.

Molecular Properties

Compound Name5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
PubChem CID176711724
Molecular FormulaC28H28F2N8O2
Molecular Weight546.58 g/mol
Exact Mass546.23
IUPAC Name5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ncc(-c4cnc(N5CCC(C)(N)CC5)nc4)cn3c12
InChIInChI=1S/C28H28F2N8O2/c1-28(31)6-8-37(9-7-28)26-32-11-15(12-33-26)16-13-34-27-35-22-19-10-18(23(22)38(27)14-16)21-17(24(39)36(19)2)4-3-5-20(21)40-25(29)30/h3-5,11-14,18-19,25H,6-10,31H2,1-2H3
InChIKeyVEGWPOYSPDHMQY-UHFFFAOYSA-N
XLogP3.77
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.58
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one 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-[6-(1,3-dihydroxy-3-methylcyclobutyl)-5-fluoro-3-pyridinyl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
CID 176711551
5-[6-(1-aminocyclopropyl)-3-pyridinyl]-18-(difluoromethoxy)-12-methyl-3,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one
CID 176711968
5-[2-(1-aminocyclopropyl)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 176711424
18-(difluoromethoxy)-5-[(1E)-1-[1-(4-hydroxy-1-methylpiperidin-4-yl)ethylideneamino]buta-1,3-dien-2-yl]-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one;ethane
CID 176711806
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)-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
(1S,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-18-(difluoromethoxy)-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 176650928
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
5-[6-(1-aminocyclobutyl)-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 176711361
(1S,11R)-18-(difluoromethoxy)-5-[2-[(1S,3S)-1,3-dihydroxycyclopentyl]pyrimidin-5-yl]-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 176651268
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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
The IUPAC name of 5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one (CID 176711724) is 5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one.
What is the SMILES notation for 5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
The canonical SMILES for 5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nc3ncc(-c4cnc(N5CCC(C)(N)CC5)nc4)cn3c12.
What is the InChIKey of 5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
The InChIKey is VEGWPOYSPDHMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O2/c1-28(31)6-8-37(9-7-28)26-32-11-15(12-33-26)16-13-34-27-35-22-19-10-18(23(22)38(27)14-16)21-17(24(39)36(19)2)4-3-5-20(21)40-25(29)30/h3-5,11-14,18-19,25H,6-10,31H2,1-2H3.
What are the key properties of 5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one?
5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one has a molecular weight of 546.58 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-amino-4-methylpiperidin-1-yl)pyrimidin-5-yl]-18-(difluoromethoxy)-12-methyl-3,7,9,12-tetrazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-13-one is sourced from PubChem (CID 176711724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).