5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one

C29H28F2N6O — CID 178039287

IUPAC5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one
SMILESCN1C(=O)C2=CCCC(C3CC3)=C2C2CC1c1nc3ccc(-c4cnc(C5(N)CC(F)(F)C5)nc4)cc3n12
InChIInChI=1S/C29H28F2N6O/c1-36-23-10-22(24-18(15-5-6-15)3-2-4-19(24)26(36)38)37-21-9-16(7-8-20(21)35-25(23)37)17-11-33-27(34-12-17)28(32)13-29(30,31)14-28/h4,7-9,11-12,15,22-23H,2-3,5-6,10,13-14,32H2,1H3
InChIKeyFKCQENFDXAVXQS-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.96
Rot. Bonds3

About 5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one

5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one (PubChem CID 178039287) has the molecular formula C29H28F2N6O and a molecular weight of 514.58 g/mol. Its IUPAC name is 5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one.

Molecular Properties

Compound Name5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one
PubChem CID178039287
Molecular FormulaC29H28F2N6O
Molecular Weight514.58 g/mol
Exact Mass514.23
IUPAC Name5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one
SMILESCN1C(=O)C2=CCCC(C3CC3)=C2C2CC1c1nc3ccc(-c4cnc(C5(N)CC(F)(F)C5)nc4)cc3n12
InChIInChI=1S/C29H28F2N6O/c1-36-23-10-22(24-18(15-5-6-15)3-2-4-19(24)26(36)38)37-21-9-16(7-8-20(21)35-25(23)37)17-11-33-27(34-12-17)28(32)13-29(30,31)14-28/h4,7-9,11-12,15,22-23H,2-3,5-6,10,13-14,32H2,1H3
InChIKeyFKCQENFDXAVXQS-UHFFFAOYSA-N
XLogP4.96
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one with MolForge

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Related Compounds

(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
(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
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
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
(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
(1S,11S)-5-[2-[1-amino-3-(hydroxymethyl)-3-methylcyclobutyl]pyrimidin-5-yl]-18-(difluoromethoxy)-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 166711316
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,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
(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
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
(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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one?
The IUPAC name of 5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one (CID 178039287) is 5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one.
What is the SMILES notation for 5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one?
The canonical SMILES for 5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one is CN1C(=O)C2=CCCC(C3CC3)=C2C2CC1c1nc3ccc(-c4cnc(C5(N)CC(F)(F)C5)nc4)cc3n12.
What is the InChIKey of 5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one?
The InChIKey is FKCQENFDXAVXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N6O/c1-36-23-10-22(24-18(15-5-6-15)3-2-4-19(24)26(36)38)37-21-9-16(7-8-20(21)35-25(23)37)17-11-33-27(34-12-17)28(32)13-29(30,31)14-28/h4,7-9,11-12,15,22-23H,2-3,5-6,10,13-14,32H2,1H3.
What are the key properties of 5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one?
5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one has a molecular weight of 514.58 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-amino-3,3-difluorocyclobutyl)pyrimidin-5-yl]-18-cyclopropyl-12-methyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,18-hexaen-13-one is sourced from PubChem (CID 178039287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).