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

C28H28F2N8O2 — CID 176711749

IUPAC5-[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
SMILESCN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(N5CCC(C)(N)CC5)nc4)nc3c12
InChIInChI=1S/C28H28F2N8O2/c1-28(31)7-10-37(11-8-28)27-32-13-15(14-33-27)18-6-9-38-24(34-18)22-17-12-19(23(22)35-38)36(2)25(39)16-4-3-5-20(21(16)17)40-26(29)30/h3-6,9,13-14,17,19,26H,7-8,10-12,31H2,1-2H3
InChIKeyQABXEOLJNMSVIU-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-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

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 (PubChem CID 176711749) 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-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 Name5-[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
PubChem CID176711749
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-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(N5CCC(C)(N)CC5)nc4)nc3c12
InChIInChI=1S/C28H28F2N8O2/c1-28(31)7-10-37(11-8-28)27-32-13-15(14-33-27)18-6-9-38-24(34-18)22-17-12-19(23(22)35-38)36(2)25(39)16-4-3-5-20(21(16)17)40-26(29)30/h3-6,9,13-14,17,19,26H,7-8,10-12,31H2,1-2H3
InChIKeyQABXEOLJNMSVIU-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-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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)c2cccc(OC(F)F)c2C2CC1c1nn3ccc(-c4cnc(N5CCC(C)(N)CC5)nc4)nc3c12.
What is the InChIKey of 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?
The InChIKey is QABXEOLJNMSVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N8O2/c1-28(31)7-10-37(11-8-28)27-32-13-15(14-33-27)18-6-9-38-24(34-18)22-17-12-19(23(22)35-38)36(2)25(39)16-4-3-5-20(21(16)17)40-26(29)30/h3-6,9,13-14,17,19,26H,7-8,10-12,31H2,1-2H3.
What are the key properties of 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?
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 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-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 176711749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).