(1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

C30H30N6O — CID 178039092

IUPAC(1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
SMILESC[C@H]1C[C@@H]1c1cccc2c1[C@H]1C[C@H](c3nc4ccc(-c5cnc(C6(N)CCC6)nc5)cc4n31)N(C)C2=O
InChIInChI=1S/C30H30N6O/c1-16-11-21(16)19-5-3-6-20-26(19)24-13-25(35(2)28(20)37)27-34-22-8-7-17(12-23(22)36(24)27)18-14-32-29(33-15-18)30(31)9-4-10-30/h3,5-8,12,14-16,21,24-25H,4,9-11,13,31H2,1-2H3/t16-,21-,24+,25+/m0/s1
InChIKeyRGXXHUBUXHOYIB-YPWPWMHZSA-N
MW490.61 g/mol
LogP5.07
Rot. Bonds3

About (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one

(1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (PubChem CID 178039092) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.

Molecular Properties

Compound Name(1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
PubChem CID178039092
Molecular FormulaC30H30N6O
Molecular Weight490.61 g/mol
Exact Mass490.25
IUPAC Name(1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
SMILESC[C@H]1C[C@@H]1c1cccc2c1[C@H]1C[C@H](c3nc4ccc(-c5cnc(C6(N)CCC6)nc5)cc4n31)N(C)C2=O
InChIInChI=1S/C30H30N6O/c1-16-11-21(16)19-5-3-6-20-26(19)24-13-25(35(2)28(20)37)27-34-22-8-7-17(12-23(22)36(24)27)18-14-32-29(33-15-18)30(31)9-4-10-30/h3,5-8,12,14-16,21,24-25H,4,9-11,13,31H2,1-2H3/t16-,21-,24+,25+/m0/s1
InChIKeyRGXXHUBUXHOYIB-YPWPWMHZSA-N
XLogP5.07
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one with MolForge

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Related Compounds

5-[6-(1-aminocyclobutyl)-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039402
(1R,11R)-5-[6-[(1S,2S)-1-amino-2-methylcyclobutyl]-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039518
(1R,11R)-18-(difluoromethoxy)-5-[2-[1-(hydroxyamino)cyclobutyl]pyrimidin-5-yl]-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 178130185
(1R,11R)-5-[6-(1-amino-3,3-difluorocyclobutyl)-5-fluoro-3-pyridinyl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039469
18-cyclopropyl-12-methyl-5-[4-(1-methylcyclobutyl)-3-phosphanylphenyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039156
(1R,11R)-5-[2-(1-azido-3-hydroxycyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 178039104
ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]pyrimidin-2-yl]amino]acetate
CID 178039384
ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]-2-pyridinyl]amino]acetate
CID 178039432
(1R)-5-[(2S,4S)-2-amino-10-azatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-8-yl]-18-(difluoromethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 175631871
5-(3-amino-4-dimethylphosphanylphenyl)-18-fluoro-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 177367103
16-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-3-but-1-ynyl-10-ethyl-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
CID 177154658
(1S,11S)-5-[2-[1-(2,2-dimethylpropylamino)-3-methyl-3-(trifluoromethyl)cyclobutyl]pyrimidin-5-yl]-18-(1-fluoroethoxy)-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14(19),15,17-heptaen-13-one
CID 174095194

Frequently Asked Questions

What is the IUPAC name of (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The IUPAC name of (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one (CID 178039092) is (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one.
What is the SMILES notation for (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The canonical SMILES for (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is C[C@H]1C[C@@H]1c1cccc2c1[C@H]1C[C@H](c3nc4ccc(-c5cnc(C6(N)CCC6)nc5)cc4n31)N(C)C2=O.
What is the InChIKey of (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
The InChIKey is RGXXHUBUXHOYIB-YPWPWMHZSA-N. The full InChI is InChI=1S/C30H30N6O/c1-16-11-21(16)19-5-3-6-20-26(19)24-13-25(35(2)28(20)37)27-34-22-8-7-17(12-23(22)36(24)27)18-14-32-29(33-15-18)30(31)9-4-10-30/h3,5-8,12,14-16,21,24-25H,4,9-11,13,31H2,1-2H3/t16-,21-,24+,25+/m0/s1.
What are the key properties of (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one?
(1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one has a molecular weight of 490.61 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R)-5-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-12-methyl-18-[(1S,2S)-2-methylcyclopropyl]-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one is sourced from PubChem (CID 178039092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).